(4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid

C73H93N11O15 — CID 90154091

About (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid

(4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid (PubChem CID 90154091) has the molecular formula C73H93N11O15 and a molecular weight of 1364.61 g/mol. Its IUPAC name is (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid.

Molecular Properties

• Compound Name: (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid
• PubChem CID: 90154091
• Molecular Formula: C73H93N11O15
• Molecular Weight: 1364.61 g/mol
• Exact Mass: 1363.69
• IUPAC Name: (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2CC1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)CCC(=O)NC1CC(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
• InChI: InChI=1S/C73H93N11O15/c1-41(2)61(81-63(86)42(3)74-8)69(92)84-40-53-38-59(84)68(91)79-55(35-45-20-24-47-16-10-12-18-49(47)32-45)65(88)77-54(71(94)95)28-29-60(85)76-51-37-58(83(39-51)70(93)62(73(5,6)7)82-64(87)43(4)75-9)67(90)78-56(36-46-21-25-48-17-11-13-19-50(48)33-46)66(89)80-57(72(96)97)34-44-22-26-52(27-23-44)98-30-14-15-31-99-53/h10-27,32-33,41-43,51,53-59,61-62,74-75H,28-31,34-40H2,1-9H3,(H,76,85)(H,77,88)(H,78,90)(H,79,91)(H,80,89)(H,81,86)(H,82,87)(H,94,95)(H,96,97)/b15-14+/t42-,43-,51?,53?,54-,55-,56-,57-,58?,59?,61-,62+/m0/s1
• InChIKey: BTFBQXTZYVDOOO-KKSINUPRSA-N
• XLogP: 2.82
• TPSA: 361.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1364.61
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid?

The IUPAC name of (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid (CID 90154091) is (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid.

What is the SMILES notation for (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid?

The canonical SMILES for (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC2CC1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)CCC(=O)NC1CC(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.

What is the InChIKey of (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid?

The InChIKey is BTFBQXTZYVDOOO-KKSINUPRSA-N. The full InChI is InChI=1S/C73H93N11O15/c1-41(2)61(81-63(86)42(3)74-8)69(92)84-40-53-38-59(84)68(91)79-55(35-45-20-24-47-16-10-12-18-49(47)32-45)65(88)77-54(71(94)95)28-29-60(85)76-51-37-58(83(39-51)70(93)62(73(5,6)7)82-64(87)43(4)75-9)67(90)78-56(36-46-21-25-48-17-11-13-19-50(48)33-46)66(89)80-57(72(96)97)34-44-22-26-52(27-23-44)98-30-14-15-31-99-53/h10-27,32-33,41-43,51,53-59,61-62,74-75H,28-31,34-40H2,1-9H3,(H,76,85)(H,77,88)(H,78,90)(H,79,91)(H,80,89)(H,81,86)(H,82,87)(H,94,95)(H,96,97)/b15-14+/t42-,43-,51?,53?,54-,55-,56-,57-,58?,59?,61-,62+/m0/s1.

What are the key properties of (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid?

(4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid has a molecular weight of 1364.61 g/mol, XLogP of 2.82, 15 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,14S,17S,28S,31S)-24-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-14,28-bis(naphthalen-2-ylmethyl)-12,15,20,26,29-pentaoxo-2,7-dioxa-10,13,16,21,24,27,30-heptazatetracyclo[31.2.2.18,11.122,25]nonatriaconta-1(36),4,33(37),34-tetraene-17,31-dicarboxylic acid is sourced from PubChem (CID 90154091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).