[4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate

C59H88BrN9O15 — CID 74539441

About [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate

[4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate (PubChem CID 74539441) has the molecular formula C59H88BrN9O15 and a molecular weight of 1243.30 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate
• PubChem CID: 74539441
• Molecular Formula: C59H88BrN9O15
• Molecular Weight: 1243.30 g/mol
• Exact Mass: 1241.56
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate
• SMILES: CC(=O)O[C@@H](C)/C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CBr)C(C)C)cc4)CC3)CC3(CO3)[C@@H]2O)O[C@@H]1C
• InChI: InChI=1S/C59H88BrN9O15/c1-36(2)53(67-49(71)13-9-8-10-24-62-51(73)33-60)56(77)66-45(12-11-25-63-57(61)78)55(76)64-43-19-17-42(18-20-43)34-80-58(79)69-28-26-68(27-29-69)52(74)31-44-32-59(35-81-59)54(75)48(84-44)22-15-37(3)14-21-47-38(4)30-46(40(6)83-47)65-50(72)23-16-39(5)82-41(7)70/h14-20,22-23,36,38-40,44-48,53-54,75H,8-13,21,24-35H2,1-7H3,(H,62,73)(H,64,76)(H,65,72)(H,66,77)(H,67,71)(H3,61,63,78)/b22-15+,23-16+,37-14+/t38-,39-,40+,44+,45-,46+,47-,48+,53-,54+,59?/m0/s1
• InChIKey: PEONTTAPYBFARS-UJKJXLDESA-N
• XLogP: 3.93
• TPSA: 327.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.30
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate (CID 74539441) is [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate is CC(=O)O[C@@H](C)/C=C/C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CBr)C(C)C)cc4)CC3)CC3(CO3)[C@@H]2O)O[C@@H]1C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate?

The InChIKey is PEONTTAPYBFARS-UJKJXLDESA-N. The full InChI is InChI=1S/C59H88BrN9O15/c1-36(2)53(67-49(71)13-9-8-10-24-62-51(73)33-60)56(77)66-45(12-11-25-63-57(61)78)55(76)64-43-19-17-42(18-20-43)34-80-58(79)69-28-26-68(27-29-69)52(74)31-44-32-59(35-81-59)54(75)48(84-44)22-15-37(3)14-21-47-38(4)30-46(40(6)83-47)65-50(72)23-16-39(5)82-41(7)70/h14-20,22-23,36,38-40,44-48,53-54,75H,8-13,21,24-35H2,1-7H3,(H,62,73)(H,64,76)(H,65,72)(H,66,77)(H,67,71)(H3,61,63,78)/b22-15+,23-16+,37-14+/t38-,39-,40+,44+,45-,46+,47-,48+,53-,54+,59?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate?

[4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 1243.30 g/mol, XLogP of 3.93, 29 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 74539441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).