[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate

C246H350N38O34 — CID 157351805

IUPAC[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCCC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCCC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(CC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(CC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1
InChIInChI=1S/2C63H90N10O9.2C60H85N9O8/c2*1-7-31-73(32-8-2)62(80)49-36-47-23-24-48(37-54(47)70-56(64)38-49)60(78)69-50-25-26-57(68-40-50)72-33-27-46(28-34-72)59(77)66-29-14-18-58(76)82-41-45-21-19-44(20-22-45)35-55(75)53(17-13-30-67-63(65)81)71-61(79)52(43(5)6)39-51(74)16-12-10-9-11-15-42(3)4;2*1-7-28-69(29-8-2)59(75)47-34-45-21-22-46(35-52(45)66-54(61)36-47)57(73)65-48-23-24-55(64-38-48)68-30-25-43(26-31-68)33-56(72)77-39-44-19-17-42(18-20-44)32-53(71)51(16-13-27-63-60(62)76)67-58(74)50(41(5)6)37-49(70)15-12-10-9-11-14-40(3)4/h2*19-26,36-37,40,42-43,46,52-53H,7-18,27-35,38-39,41H2,1-6H3,(H2,64,70)(H,66,77)(H,69,78)(H,71,79)(H3,65,67,81);2*17-24,34-35,38,40-41,43,50-51H,7-16,25-33,36-37,39H2,1-6H3,(H2,61,66)(H,65,73)(H,67,74)(H3,62,63,76)/t52-,53-;;50-,51-;/m0.0./s1
InChIKeyBHPVOCGXWDWGFQ-LMEKLZNTSA-N
MW4383.74 g/mol
LogP36.54
Rot. Bonds130

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate (PubChem CID 157351805) has the molecular formula C246H350N38O34 and a molecular weight of 4383.74 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
PubChem CID157351805
Molecular FormulaC246H350N38O34
Molecular Weight4383.74 g/mol
Exact Mass4380.68
IUPAC Name[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCCC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCCC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(CC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(CC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1
InChIInChI=1S/2C63H90N10O9.2C60H85N9O8/c2*1-7-31-73(32-8-2)62(80)49-36-47-23-24-48(37-54(47)70-56(64)38-49)60(78)69-50-25-26-57(68-40-50)72-33-27-46(28-34-72)59(77)66-29-14-18-58(76)82-41-45-21-19-44(20-22-45)35-55(75)53(17-13-30-67-63(65)81)71-61(79)52(43(5)6)39-51(74)16-12-10-9-11-15-42(3)4;2*1-7-28-69(29-8-2)59(75)47-34-45-21-22-46(35-52(45)66-54(61)36-47)57(73)65-48-23-24-55(64-38-48)68-30-25-43(26-31-68)33-56(72)77-39-44-19-17-42(18-20-44)32-53(71)51(16-13-27-63-60(62)76)67-58(74)50(41(5)6)37-49(70)15-12-10-9-11-14-40(3)4/h2*19-26,36-37,40,42-43,46,52-53H,7-18,27-35,38-39,41H2,1-6H3,(H2,64,70)(H,66,77)(H,69,78)(H,71,79)(H3,65,67,81);2*17-24,34-35,38,40-41,43,50-51H,7-16,25-33,36-37,39H2,1-6H3,(H2,61,66)(H,65,73)(H,67,74)(H3,62,63,76)/t52-,53-;;50-,51-;/m0.0./s1
InChIKeyBHPVOCGXWDWGFQ-LMEKLZNTSA-N
XLogP36.54
TPSA1052.52 Ų
H-Bond Donors22
H-Bond Acceptors50
Rotatable Bonds130
Heavy Atoms318
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004383.74
LogP ≤ 536.54
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1050

Analyze [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-amino-8-N-[6-(3-aminopiperidin-1-yl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5-pyrrolidin-3-yl-3-pyridinyl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;bis(2,2,2-trifluoroacetic acid)
CID 157085877
2-amino-8-N-[6-(3-aminopiperidin-1-yl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-[6-[[4-(propylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5-pyrrolidin-3-yl-3-pyridinyl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;ethane;bis(2,2,2-trifluoroacetic acid)
CID 157588114
2-amino-8-N-[6-(3-aminopiperidin-1-yl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-[6-[[4-(propylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3H-1-benzazepine-4,8-dicarboxamide;2-amino-4-N,4-N-dipropyl-8-N-(5-pyrrolidin-3-yl-3-pyridinyl)-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-(6-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;2-amino-8-N-[6-(3-methylpiperidin-1-yl)-3-pyridinyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;benzyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 157615611
[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
CID 158013329
CID 158217545
CID 158217545
[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
CID 158255819
[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
CID 158810375
2-amino-8-N-(6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide;[4-[(3S)-6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[6-(carbamoylamino)-3-[[9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2,2-difluoro-3-[(4-methylbenzoyl)amino]propyl]carbamate
CID 159250107
CID 159413825
CID 159413825
CID 159526710
CID 159526710
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
CID 159590614
[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]-2,2-difluoropropyl]carbamate
CID 159606324

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate (CID 157351805) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate.
What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCCC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(C(=O)NCCCC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(CC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3ccc(N4CCC(CC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(C)C)C(C)C)cc5)CC4)nc3)cc2N=C(N)C1.
What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
The InChIKey is BHPVOCGXWDWGFQ-LMEKLZNTSA-N. The full InChI is InChI=1S/2C63H90N10O9.2C60H85N9O8/c2*1-7-31-73(32-8-2)62(80)49-36-47-23-24-48(37-54(47)70-56(64)38-49)60(78)69-50-25-26-57(68-40-50)72-33-27-46(28-34-72)59(77)66-29-14-18-58(76)82-41-45-21-19-44(20-22-45)35-55(75)53(17-13-30-67-63(65)81)71-61(79)52(43(5)6)39-51(74)16-12-10-9-11-15-42(3)4;2*1-7-28-69(29-8-2)59(75)47-34-45-21-22-46(35-52(45)66-54(61)36-47)57(73)65-48-23-24-55(64-38-48)68-30-25-43(26-31-68)33-56(72)77-39-44-19-17-42(18-20-44)32-53(71)51(16-13-27-63-60(62)76)67-58(74)50(41(5)6)37-49(70)15-12-10-9-11-14-40(3)4/h2*19-26,36-37,40,42-43,46,52-53H,7-18,27-35,38-39,41H2,1-6H3,(H2,64,70)(H,66,77)(H,69,78)(H,71,79)(H3,65,67,81);2*17-24,34-35,38,40-41,43,50-51H,7-16,25-33,36-37,39H2,1-6H3,(H2,61,66)(H,65,73)(H,67,74)(H3,62,63,76)/t52-,53-;;50-,51-;/m0.0./s1.
What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate has a molecular weight of 4383.74 g/mol, XLogP of 36.54, 130 rotatable bonds, 22 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 4-[[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidine-4-carbonyl]amino]butanoate;[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-11-methyl-4-oxo-2-propan-2-yldodecanoyl]amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate;[4-[6-(carbamoylamino)-3-[(11-methyl-4-oxo-2-propan-2-yldodecanoyl)amino]-2-oxohexyl]phenyl]methyl 2-[1-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate is sourced from PubChem (CID 157351805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).