5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide

C159H227N33O24 — CID 158039311

IUPAC5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)CC)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1.CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)c1ccccc1.CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@@H](NC(=O)c2cc(N)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C54H77N11O8.C54H76N10O8.C51H74N12O8/c1-30(2)21-43(62-47(66)34(7)56-9)53(72)64-28-41(26-45(64)51(70)58-32(5)36-17-13-11-14-18-36)60-49(68)38-23-39(25-40(55)24-38)50(69)61-42-27-46(52(71)59-33(6)37-19-15-12-16-20-37)65(29-42)54(73)44(22-31(3)4)63-48(67)35(8)57-10;1-11-31(3)45(61-47(65)35(7)55-9)53(71)63-29-41(27-43(63)51(69)57-33(5)37-20-15-13-16-21-37)59-49(67)39-24-19-25-40(26-39)50(68)60-42-28-44(52(70)58-34(6)38-22-17-14-18-23-38)64(30-42)54(72)46(32(4)12-2)62-48(66)36(8)56-10;1-28(2)21-40(58-44(64)32(7)52-9)50(70)62-26-36(23-42(62)48(68)54-30(5)34-17-13-11-14-18-34)56-46(66)38-25-39(61-60-38)47(67)57-37-24-43(49(69)55-31(6)35-19-15-12-16-20-35)63(27-37)51(71)41(22-29(3)4)59-45(65)33(8)53-10/h11-20,23-25,30-35,41-46,56-57H,21-22,26-29,55H2,1-10H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,66)(H,63,67);13-26,31-36,41-46,55-56H,11-12,27-30H2,1-10H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,65)(H,62,66);11-20,25,28-33,36-37,40-43,52-53H,21-24,26-27H2,1-10H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,61)/t32-,33-,34+,35+,41+,42+,43+,44+,45+,46+;31-,32-,33-,34-,35+,36+,41+,42+,43+,44+,45+,46+;30-,31-,32+,33+,36+,37+,40+,41+,42+,43+/m111/s1
InChIKeyFIDQZIDZHHMYCJ-CDCMOWMLSA-N
MW2984.77 g/mol
LogP7.66
Rot. Bonds66

About 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide

5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide (PubChem CID 158039311) has the molecular formula C159H227N33O24 and a molecular weight of 2984.77 g/mol. Its IUPAC name is 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
PubChem CID158039311
Molecular FormulaC159H227N33O24
Molecular Weight2984.77 g/mol
Exact Mass2982.76
IUPAC Name5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)CC)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1.CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)c1ccccc1.CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@@H](NC(=O)c2cc(N)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C54H77N11O8.C54H76N10O8.C51H74N12O8/c1-30(2)21-43(62-47(66)34(7)56-9)53(72)64-28-41(26-45(64)51(70)58-32(5)36-17-13-11-14-18-36)60-49(68)38-23-39(25-40(55)24-38)50(69)61-42-27-46(52(71)59-33(6)37-19-15-12-16-20-37)65(29-42)54(73)44(22-31(3)4)63-48(67)35(8)57-10;1-11-31(3)45(61-47(65)35(7)55-9)53(71)63-29-41(27-43(63)51(69)57-33(5)37-20-15-13-16-21-37)59-49(67)39-24-19-25-40(26-39)50(68)60-42-28-44(52(70)58-34(6)38-22-17-14-18-23-38)64(30-42)54(72)46(32(4)12-2)62-48(66)36(8)56-10;1-28(2)21-40(58-44(64)32(7)52-9)50(70)62-26-36(23-42(62)48(68)54-30(5)34-17-13-11-14-18-34)56-46(66)38-25-39(61-60-38)47(67)57-37-24-43(49(69)55-31(6)35-19-15-12-16-20-35)63(27-37)51(71)41(22-29(3)4)59-45(65)33(8)53-10/h11-20,23-25,30-35,41-46,56-57H,21-22,26-29,55H2,1-10H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,66)(H,63,67);13-26,31-36,41-46,55-56H,11-12,27-30H2,1-10H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,65)(H,62,66);11-20,25,28-33,36-37,40-43,52-53H,21-24,26-27H2,1-10H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,61)/t32-,33-,34+,35+,41+,42+,43+,44+,45+,46+;31-,32-,33-,34-,35+,36+,41+,42+,43+,44+,45+,46+;30-,31-,32+,33+,36+,37+,40+,41+,42+,43+/m111/s1
InChIKeyFIDQZIDZHHMYCJ-CDCMOWMLSA-N
XLogP7.66
TPSA772.54 Ų
H-Bond Donors26
H-Bond Acceptors32
Rotatable Bonds66
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002984.77
LogP ≤ 57.66
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1032

Analyze 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide with MolForge

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Related Compounds

5-amino-1-N,3-N-bis[(3S,5S)-5-(benzylcarbamoyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 159537710
3-N,5-N-bis[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
CID 157166359
5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 53232926
1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3-methylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;dihydrochloride
CID 162099517
[3-[[5-carbamoyl-1-[3-methoxy-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-3-yl]carbamoyl]-1H-pyrazole-5-carbonyl]-[1-[3-methoxy-2-[[2-(methylamino)acetyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-methylideneazanium
CID 123151244
3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N,5-N-dimethyl-1H-pyrazole-3,5-dicarboxamide;methane;3-N-[(3S,5S)-1-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-5-N-[(3S,5S)-1-[(3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;tetrahydrochloride
CID 161434516
1-N,3-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-3-hydroxy-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 88912778
3-N-[(3S,5S)-5-[[(1R)-1-[(1S)-cyclohexa-2,4-dien-1-yl]ethyl]carbamoyl]-1-(3-methylpentanoyl)pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[(1-phenylethylamino)methyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 163442164
3-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-methyl-5-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]pyrazole-3,5-dicarboxamide
CID 53232819
3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-1-phenylpropan-2-yl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;bis(1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide);3-N-[(3S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]-1-N-[(3S)-1-[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(1,3-dioxoisoindol-2-yl)carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;methane;octahydrochloride
CID 159558810
1-N,3-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;2-N,6-N-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-oxopyran-2,6-dicarboxamide
CID 159382927
5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(9H-fluoren-9-ylcarbamoyl)pyrrolidin-3-yl]-3-N-[(3S)-5-(9H-fluoren-9-ylcarbamoyl)-1-[(2R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide;dihydrochloride
CID 53232707

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?
The IUPAC name of 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide (CID 158039311) is 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide is CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](NC(=O)c2cccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@H](C)CC)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1.CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@@H](NC(=O)c2cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC)C3)[nH]n2)C[C@H]1C(=O)N[C@H](C)c1ccccc1.CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@@H](NC(=O)c2cc(N)cc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@H](C)c4ccccc4)N(C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC)C3)c2)C[C@H]1C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?
The InChIKey is FIDQZIDZHHMYCJ-CDCMOWMLSA-N. The full InChI is InChI=1S/C54H77N11O8.C54H76N10O8.C51H74N12O8/c1-30(2)21-43(62-47(66)34(7)56-9)53(72)64-28-41(26-45(64)51(70)58-32(5)36-17-13-11-14-18-36)60-49(68)38-23-39(25-40(55)24-38)50(69)61-42-27-46(52(71)59-33(6)37-19-15-12-16-20-37)65(29-42)54(73)44(22-31(3)4)63-48(67)35(8)57-10;1-11-31(3)45(61-47(65)35(7)55-9)53(71)63-29-41(27-43(63)51(69)57-33(5)37-20-15-13-16-21-37)59-49(67)39-24-19-25-40(26-39)50(68)60-42-28-44(52(70)58-34(6)38-22-17-14-18-23-38)64(30-42)54(72)46(32(4)12-2)62-48(66)36(8)56-10;1-28(2)21-40(58-44(64)32(7)52-9)50(70)62-26-36(23-42(62)48(68)54-30(5)34-17-13-11-14-18-34)56-46(66)38-25-39(61-60-38)47(67)57-37-24-43(49(69)55-31(6)35-19-15-12-16-20-35)63(27-37)51(71)41(22-29(3)4)59-45(65)33(8)53-10/h11-20,23-25,30-35,41-46,56-57H,21-22,26-29,55H2,1-10H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,66)(H,63,67);13-26,31-36,41-46,55-56H,11-12,27-30H2,1-10H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,65)(H,62,66);11-20,25,28-33,36-37,40-43,52-53H,21-24,26-27H2,1-10H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67)(H,58,64)(H,59,65)(H,60,61)/t32-,33-,34+,35+,41+,42+,43+,44+,45+,46+;31-,32-,33-,34-,35+,36+,41+,42+,43+,44+,45+,46+;30-,31-,32+,33+,36+,37+,40+,41+,42+,43+/m111/s1.
What are the key properties of 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide?
5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide has a molecular weight of 2984.77 g/mol, XLogP of 7.66, 66 rotatable bonds, 26 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;1-N,3-N-bis[(3S,5S)-1-[(2S,3R)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide;3-N,5-N-bis[(3S,5S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 158039311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).