(4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid

C79H99N11O13 — CID 90141158

About (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid

(4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid (PubChem CID 90141158) has the molecular formula C79H99N11O13 and a molecular weight of 1410.72 g/mol. Its IUPAC name is (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid.

Molecular Properties

• Compound Name: (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid
• PubChem CID: 90141158
• Molecular Formula: C79H99N11O13
• Molecular Weight: 1410.72 g/mol
• Exact Mass: 1409.74
• IUPAC Name: (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)NCCc1ccc(cc1)C(=O)N(C)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OC/C=C/CO2)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
• InChI: InChI=1S/C79H99N11O13/c1-47(80-9)68(91)86-66(78(3,4)5)75(98)89-45-58-43-64(89)72(95)84-62(42-52-25-29-54-19-13-15-21-57(54)39-52)71(94)85-63(77(100)101)40-50-26-32-59(33-27-50)102-36-16-17-37-103-60-44-65(90(46-60)76(99)67(79(6,7)8)87-69(92)48(2)81-10)73(96)83-61(41-51-24-28-53-18-12-14-20-56(53)38-51)70(93)82-35-34-49-22-30-55(31-23-49)74(97)88(58)11/h12-33,38-39,47-48,58,60-67,80-81H,34-37,40-46H2,1-11H3,(H,82,93)(H,83,96)(H,84,95)(H,85,94)(H,86,91)(H,87,92)(H,100,101)/b17-16+/t47-,48-,58-,60?,61-,62-,63-,64-,65-,66+,67+/m0/s1
• InChIKey: HBEOGJRHZBXEOH-HHKFHDFOSA-N
• XLogP: 5.17
• TPSA: 315.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1410.72
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid?

The IUPAC name of (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid (CID 90141158) is (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid.

What is the SMILES notation for (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid?

The canonical SMILES for (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)NCCc1ccc(cc1)C(=O)N(C)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OC/C=C/CO2)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 (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid?

The InChIKey is HBEOGJRHZBXEOH-HHKFHDFOSA-N. The full InChI is InChI=1S/C79H99N11O13/c1-47(80-9)68(91)86-66(78(3,4)5)75(98)89-45-58-43-64(89)72(95)84-62(42-52-25-29-54-19-13-15-21-57(54)39-52)71(94)85-63(77(100)101)40-50-26-32-59(33-27-50)102-36-16-17-37-103-60-44-65(90(46-60)76(99)67(79(6,7)8)87-69(92)48(2)81-10)73(96)83-61(41-51-24-28-53-18-12-14-20-56(53)38-51)70(93)82-35-34-49-22-30-55(31-23-49)74(97)88(58)11/h12-33,38-39,47-48,58,60-67,80-81H,34-37,40-46H2,1-11H3,(H,82,93)(H,83,96)(H,84,95)(H,85,94)(H,86,91)(H,87,92)(H,100,101)/b17-16+/t47-,48-,58-,60?,61-,62-,63-,64-,65-,66+,67+/m0/s1.

What are the key properties of (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid?

(4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid has a molecular weight of 1410.72 g/mol, XLogP of 5.17, 13 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10S,13S,21E,28S,31S)-6,27-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-methyl-10,31-bis(naphthalen-2-ylmethyl)-2,8,11,29,32-pentaoxo-19,24-dioxa-3,6,9,12,27,30,33-heptazapentacyclo[34.2.2.215,18.14,7.125,28]tetratetraconta-1(39),15,17,21,36(40),37,42-heptaene-13-carboxylic acid is sourced from PubChem (CID 90141158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).