[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]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate

C264H360N40O34 — CID 157454161

IUPAC[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]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(CNCCCC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(CNCCCC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1
InChIInChI=1S/2C68H94N10O8.2C64H86N10O9/c2*1-7-32-78(33-8-2)67(84)54-36-52-27-28-53(38-61(52)75-63(69)39-54)65(82)74-56-37-55-44-77(34-29-59(55)73-42-56)43-50-23-21-49(22-24-50)41-71-30-14-18-64(81)86-45-51-25-19-48(20-26-51)35-62(80)60(17-13-31-72-68(70)85)76-66(83)58(47(5)6)40-57(79)16-12-10-9-11-15-46(3)4;2*1-7-31-74(32-8-2)62(80)50-35-47-25-26-49(36-53(47)71-57(65)38-50)61(79)70-52-33-46(39-67-40-52)24-29-55(75)54(34-44-18-13-11-14-19-44)72-64(82)83-41-45-22-27-51(28-23-45)69-60(78)48(20-16-30-68-63(66)81)37-56(76)59(43(5)6)73-58(77)21-15-10-9-12-17-42(3)4/h2*19-28,36-38,42,46-47,58,60,71H,7-18,29-35,39-41,43-45H2,1-6H3,(H2,69,75)(H,74,82)(H,76,83)(H3,70,72,85);2*11,13-14,18-19,22-23,25-28,33,35-36,39-40,42-43,48,54,59H,7-10,12,15-17,20-21,24,29-32,34,37-38,41H2,1-6H3,(H2,65,71)(H,69,78)(H,70,79)(H,72,82)(H,73,77)(H3,66,68,81)/t58-,60-;;48-,54?,59+;/m0.1./s1
InChIKeyBTDPTVOQFXYUOE-REWDZEMLSA-N
MW4638.03 g/mol
LogP40.20
Rot. Bonds140

About [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]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate

[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]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 157454161) has the molecular formula C264H360N40O34 and a molecular weight of 4638.03 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-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Name[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]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID157454161
Molecular FormulaC264H360N40O34
Molecular Weight4638.03 g/mol
Exact Mass4634.77
IUPAC Name[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]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(CNCCCC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(CNCCCC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1
InChIInChI=1S/2C68H94N10O8.2C64H86N10O9/c2*1-7-32-78(33-8-2)67(84)54-36-52-27-28-53(38-61(52)75-63(69)39-54)65(82)74-56-37-55-44-77(34-29-59(55)73-42-56)43-50-23-21-49(22-24-50)41-71-30-14-18-64(81)86-45-51-25-19-48(20-26-51)35-62(80)60(17-13-31-72-68(70)85)76-66(83)58(47(5)6)40-57(79)16-12-10-9-11-15-46(3)4;2*1-7-31-74(32-8-2)62(80)50-35-47-25-26-49(36-53(47)71-57(65)38-50)61(79)70-52-33-46(39-67-40-52)24-29-55(75)54(34-44-18-13-11-14-19-44)72-64(82)83-41-45-22-27-51(28-23-45)69-60(78)48(20-16-30-68-63(66)81)37-56(76)59(43(5)6)73-58(77)21-15-10-9-12-17-42(3)4/h2*19-28,36-38,42,46-47,58,60,71H,7-18,29-35,39-41,43-45H2,1-6H3,(H2,69,75)(H,74,82)(H,76,83)(H3,70,72,85);2*11,13-14,18-19,22-23,25-28,33,35-36,39-40,42-43,48,54,59H,7-10,12,15-17,20-21,24,29-32,34,37-38,41H2,1-6H3,(H2,65,71)(H,69,78)(H,70,79)(H,72,82)(H,73,77)(H3,66,68,81)/t58-,60-;;48-,54?,59+;/m0.1./s1
InChIKeyBTDPTVOQFXYUOE-REWDZEMLSA-N
XLogP40.20
TPSA1094.16 Ų
H-Bond Donors26
H-Bond Acceptors50
Rotatable Bonds140
Heavy Atoms338
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004638.03
LogP ≤ 540.20
H-Bond Donors ≤ 526
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-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate with MolForge

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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-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of [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]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate (CID 157454161) is [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]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate.
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-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for [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]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(CNCCCC(=O)OCc5ccc(CC(=O)C(CCCNC(N)=O)NC(=O)C(CC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cnc4c(c3)CN(Cc3ccc(CNCCCC(=O)OCc5ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCCC(C)C)C(C)C)cc5)cc3)CC4)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)cc2N=C(N)C1.CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cncc(CCC(=O)C(Cc4ccccc4)NC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCCC(C)C)C(C)C)cc4)c3)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-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is BTDPTVOQFXYUOE-REWDZEMLSA-N. The full InChI is InChI=1S/2C68H94N10O8.2C64H86N10O9/c2*1-7-32-78(33-8-2)67(84)54-36-52-27-28-53(38-61(52)75-63(69)39-54)65(82)74-56-37-55-44-77(34-29-59(55)73-42-56)43-50-23-21-49(22-24-50)41-71-30-14-18-64(81)86-45-51-25-19-48(20-26-51)35-62(80)60(17-13-31-72-68(70)85)76-66(83)58(47(5)6)40-57(79)16-12-10-9-11-15-46(3)4;2*1-7-31-74(32-8-2)62(80)50-35-47-25-26-49(36-53(47)71-57(65)38-50)61(79)70-52-33-46(39-67-40-52)24-29-55(75)54(34-44-18-13-11-14-19-44)72-64(82)83-41-45-22-27-51(28-23-45)69-60(78)48(20-16-30-68-63(66)81)37-56(76)59(43(5)6)73-58(77)21-15-10-9-12-17-42(3)4/h2*19-28,36-38,42,46-47,58,60,71H,7-18,29-35,39-41,43-45H2,1-6H3,(H2,69,75)(H,74,82)(H,76,83)(H3,70,72,85);2*11,13-14,18-19,22-23,25-28,33,35-36,39-40,42-43,48,54,59H,7-10,12,15-17,20-21,24,29-32,34,37-38,41H2,1-6H3,(H2,65,71)(H,69,78)(H,70,79)(H,72,82)(H,73,77)(H3,66,68,81)/t58-,60-;;48-,54?,59+;/m0.1./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-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate?
[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]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 4638.03 g/mol, XLogP of 40.20, 140 rotatable bonds, 26 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-[[4-[[3-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]phenyl]methylamino]butanoate;[4-[6-(carbamoylamino)-3-[(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]phenyl]methylamino]butanoate;[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(8-methylnonanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[5-[5-[[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepine-8-carbonyl]amino]-3-pyridinyl]-3-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 157454161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).