4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate

C63H94N6O15 — CID 153371634

About 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate

4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate (PubChem CID 153371634) has the molecular formula C63H94N6O15 and a molecular weight of 1175.47 g/mol. Its IUPAC name is 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate.

Molecular Properties

• Compound Name: 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate
• PubChem CID: 153371634
• Molecular Formula: C63H94N6O15
• Molecular Weight: 1175.47 g/mol
• Exact Mass: 1174.68
• IUPAC Name: 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate
• SMILES: CCC[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)C/C(C2C[N+](CCCC(=O)O)(Cc3ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)CCN2C(=O)[O-])=C/[C@@H]1C
• InChI: InChI=1S/C63H94N6O15/c1-11-17-41(4)58-50(83-58)37-62(8,81)28-15-18-42(5)57-43(6)34-46(36-63(9,82-10)29-27-48(70)35-55(76)84-57)49-39-69(32-16-20-54(74)75,33-31-67(49)61(79)80)38-45-21-23-47(24-22-45)65-59(77)44(7)64-60(78)56(40(2)3)66-51(71)19-13-12-14-30-68-52(72)25-26-53(68)73/h15,18,21-26,28,34,40-41,43-44,48-50,56-58,70,81H,11-14,16-17,19-20,27,29-33,35-39H2,1-10H3,(H4-,64,65,66,71,74,75,77,78,79,80)/b28-15+,42-18+,46-34-/t41-,43+,44+,48-,49?,50-,56?,57-,58-,62+,63-,69?/m1/s1
• InChIKey: WDKGAPPTFUSHNT-BTOBAEPMSA-N
• XLogP: 5.63
• TPSA: 293.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1175.47
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate?

The IUPAC name of 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate (CID 153371634) is 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate.

What is the SMILES notation for 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate?

The canonical SMILES for 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate is CCC[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC)C/C(C2C[N+](CCCC(=O)O)(Cc3ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)CCN2C(=O)[O-])=C/[C@@H]1C.

What is the InChIKey of 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate?

The InChIKey is WDKGAPPTFUSHNT-BTOBAEPMSA-N. The full InChI is InChI=1S/C63H94N6O15/c1-11-17-41(4)58-50(83-58)37-62(8,81)28-15-18-42(5)57-43(6)34-46(36-63(9,82-10)29-27-48(70)35-55(76)84-57)49-39-69(32-16-20-54(74)75,33-31-67(49)61(79)80)38-45-21-23-47(24-22-45)65-59(77)44(7)64-60(78)56(40(2)3)66-51(71)19-13-12-14-30-68-52(72)25-26-53(68)73/h15,18,21-26,28,34,40-41,43-44,48-50,56-58,70,81H,11-14,16-17,19-20,27,29-33,35-39H2,1-10H3,(H4-,64,65,66,71,74,75,77,78,79,80)/b28-15+,42-18+,46-34-/t41-,43+,44+,48-,49?,50-,56?,57-,58-,62+,63-,69?/m1/s1.

What are the key properties of 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate?

4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate has a molecular weight of 1175.47 g/mol, XLogP of 5.63, 28 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-carboxypropyl)-4-[[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl]-2-[(2S,3S,4Z,7R,10R)-10-hydroxy-2-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7-methoxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-5-yl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 153371634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).