(8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid

C92H110N14O14 — CID 160679665

About (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid

(8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid (PubChem CID 160679665) has the molecular formula C92H110N14O14 and a molecular weight of 1635.98 g/mol. Its IUPAC name is (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid
• PubChem CID: 160679665
• Molecular Formula: C92H110N14O14
• Molecular Weight: 1635.98 g/mol
• Exact Mass: 1634.83
• IUPAC Name: (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)C[C@H](c1n[nH]c(=O)n1Cc1ccc(OC)cc1)Cc1ccc(cc1)OC/C=C/C[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)C[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
• InChI: InChI=1S/C92H110N14O14/c1-55(93-9)83(109)97-80(91(3,4)5)87(113)103-51-62-18-16-17-39-119-72-35-25-57(26-36-72)40-67(82-100-101-90(117)105(82)50-59-29-33-71(118-11)34-30-59)47-78(107)74(44-60-23-31-63-19-12-14-21-65(63)42-60)96-86(112)77-49-70(53-104(77)88(114)81(92(6,7)8)98-84(110)56(2)94-10)106-52-69(99-102-106)54-120-73-37-27-58(28-38-73)41-68(89(115)116)48-79(108)75(95-85(111)76(103)46-62)45-61-24-32-64-20-13-15-22-66(64)43-61/h12-17,19-38,42-43,52,55-56,62,67-68,70,74-77,80-81,93-94H,18,39-41,44-51,53-54H2,1-11H3,(H,95,111)(H,96,112)(H,97,109)(H,98,110)(H,101,117)(H,115,116)/b17-16+/t55-,56-,62-,67+,68+,70-,74?,75-,76-,77-,80+,81+/m0/s1
• InChIKey: RNYYSGJFDREHLO-VSVHFVOZSA-N
• XLogP: 8.72
• TPSA: 361.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1635.98
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid?

The IUPAC name of (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid (CID 160679665) is (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid.

What is the SMILES notation for (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid?

The canonical SMILES for (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)NC(Cc1ccc3ccccc3c1)C(=O)C[C@H](c1n[nH]c(=O)n1Cc1ccc(OC)cc1)Cc1ccc(cc1)OC/C=C/C[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)C[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C.

What is the InChIKey of (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid?

The InChIKey is RNYYSGJFDREHLO-VSVHFVOZSA-N. The full InChI is InChI=1S/C92H110N14O14/c1-55(93-9)83(109)97-80(91(3,4)5)87(113)103-51-62-18-16-17-39-119-72-35-25-57(26-36-72)40-67(82-100-101-90(117)105(82)50-59-29-33-71(118-11)34-30-59)47-78(107)74(44-60-23-31-63-19-12-14-21-65(63)42-60)96-86(112)77-49-70(53-104(77)88(114)81(92(6,7)8)98-84(110)56(2)94-10)106-52-69(99-102-106)54-120-73-37-27-58(28-38-73)41-68(89(115)116)48-79(108)75(95-85(111)76(103)46-62)45-61-24-32-64-20-13-15-22-66(64)43-61/h12-17,19-38,42-43,52,55-56,62,67-68,70,74-77,80-81,93-94H,18,39-41,44-51,53-54H2,1-11H3,(H,95,111)(H,96,112)(H,97,109)(H,98,110)(H,101,117)(H,115,116)/b17-16+/t55-,56-,62-,67+,68+,70-,74?,75-,76-,77-,80+,81+/m0/s1.

What are the key properties of (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid?

(8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid has a molecular weight of 1635.98 g/mol, XLogP of 8.72, 17 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,17R,25E,28S,31S,34S,37R)-10,30-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-17-[4-[(4-methoxyphenyl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]-14,34-bis(naphthalen-2-ylmethyl)-12,15,32,35-tetraoxo-2,23-dioxa-5,6,7,10,13,30,33-heptazahexacyclo[37.2.2.219,22.14,7.18,11.128,31]octatetraconta-1(42),4(48),5,19,21,25,39(43),40,45-nonaene-37-carboxylic acid is sourced from PubChem (CID 160679665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).