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

C60H92BrN9O15 — CID 134550049

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

[4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-1-carboxylate (PubChem CID 134550049) has the molecular formula C60H92BrN9O15 and a molecular weight of 1259.35 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 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-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 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-1-carboxylate
• PubChem CID: 134550049
• Molecular Formula: C60H92BrN9O15
• Molecular Weight: 1259.35 g/mol
• Exact Mass: 1257.59
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-1-carboxylate
• SMILES: CC[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]1O[C@H](CC(=O)N2CCCCN2C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CBr)C(C)C)cc2)C[C@@]2(CO2)[C@@H]1O)O[C@H](C)CNC(=O)/C=C\[C@H](C)OC(C)=O
• InChI: InChI=1S/C60H92BrN9O15/c1-9-40(5)48(84-42(7)35-65-50(72)27-20-41(6)83-43(8)71)25-18-39(4)19-26-49-55(76)60(37-82-60)33-46(85-49)32-53(75)69-30-13-14-31-70(69)59(80)81-36-44-21-23-45(24-22-44)66-56(77)47(16-15-29-64-58(62)79)67-57(78)54(38(2)3)68-51(73)17-11-10-12-28-63-52(74)34-61/h18-24,26-27,38,40-42,46-49,54-55,76H,9-17,25,28-37H2,1-8H3,(H,63,74)(H,65,72)(H,66,77)(H,67,78)(H,68,73)(H3,62,64,79)/b26-19+,27-20-,39-18+/t40-,41-,42+,46+,47-,48-,49+,54-,55+,60+/m0/s1
• InChIKey: WBSPUFCCOPSEPN-FRLPXDFTSA-N
• XLogP: 5.26
• TPSA: 327.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1259.35
LogP ≤ 5	5.26
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 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-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 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-1-carboxylate (CID 134550049) is [4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-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 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-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 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-1-carboxylate is CC[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]1O[C@H](CC(=O)N2CCCCN2C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)CBr)C(C)C)cc2)C[C@@]2(CO2)[C@@H]1O)O[C@H](C)CNC(=O)/C=C\[C@H](C)OC(C)=O.

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

The InChIKey is WBSPUFCCOPSEPN-FRLPXDFTSA-N. The full InChI is InChI=1S/C60H92BrN9O15/c1-9-40(5)48(84-42(7)35-65-50(72)27-20-41(6)83-43(8)71)25-18-39(4)19-26-49-55(76)60(37-82-60)33-46(85-49)32-53(75)69-30-13-14-31-70(69)59(80)81-36-44-21-23-45(24-22-44)66-56(77)47(16-15-29-64-58(62)79)67-57(78)54(38(2)3)68-51(73)17-11-10-12-28-63-52(74)34-61/h18-24,26-27,38,40-42,46-49,54-55,76H,9-17,25,28-37H2,1-8H3,(H,63,74)(H,65,72)(H,66,77)(H,67,78)(H,68,73)(H3,62,64,79)/b26-19+,27-20-,39-18+/t40-,41-,42+,46+,47-,48-,49+,54-,55+,60+/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 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-1-carboxylate?

[4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-1-carboxylate has a molecular weight of 1259.35 g/mol, XLogP of 5.26, 34 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 2-[2-[(3R,4R,5R,7S)-5-[(1E,3E,6S,7S)-6-[(2R)-1-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]propan-2-yl]oxy-3,7-dimethylnona-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]diazinane-1-carboxylate is sourced from PubChem (CID 134550049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).