(E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C58H77N5O8 — CID 158117725

About (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 158117725) has the molecular formula C58H77N5O8 and a molecular weight of 972.28 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 158117725
• Molecular Formula: C58H77N5O8
• Molecular Weight: 972.28 g/mol
• Exact Mass: 971.58
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(C)C)c1
• InChI: InChI=1S/C58H77N5O8/c1-36(2)46(34-45(64)26-17-19-28-50(66)63-35-43-24-15-14-22-41(43)29-30-42-23-16-18-27-47(42)63)53(67)60-39(6)49(65)33-40-21-20-25-44(32-40)58(10,11)51(59-12)54(68)61-52(57(7,8)9)55(69)62(13)48(37(3)4)31-38(5)56(70)71/h14-16,18,20-25,27,31-32,36-37,39,46,48,51-52,59H,17,19,26,28,33-35H2,1-13H3,(H,60,67)(H,61,68)(H,70,71)/b38-31+/t39-,46-,48+,51?,52+/m0/s1
• InChIKey: UZYBEKNHSKINKA-NZJBDZBQSA-N
• XLogP: 7.95
• TPSA: 182.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.28
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 158117725) is (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(C)C)c1.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is UZYBEKNHSKINKA-NZJBDZBQSA-N. The full InChI is InChI=1S/C58H77N5O8/c1-36(2)46(34-45(64)26-17-19-28-50(66)63-35-43-24-15-14-22-41(43)29-30-42-23-16-18-27-47(42)63)53(67)60-39(6)49(65)33-40-21-20-25-44(32-40)58(10,11)51(59-12)54(68)61-52(57(7,8)9)55(69)62(13)48(37(3)4)31-38(5)56(70)71/h14-16,18,20-25,27,31-32,36-37,39,46,48,51-52,59H,17,19,26,28,33-35H2,1-13H3,(H,60,67)(H,61,68)(H,70,71)/b38-31+/t39-,46-,48+,51?,52+/m0/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 972.28 g/mol, XLogP of 7.95, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[3-[3-[(3S)-3-[[(2S)-9-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,9-dioxo-2-propan-2-ylnonanoyl]amino]-2-oxobutyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 158117725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).