[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate

C57H87N5O12 — CID 159952483

About [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate

[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate (PubChem CID 159952483) has the molecular formula C57H87N5O12 and a molecular weight of 1034.35 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate
• PubChem CID: 159952483
• Molecular Formula: C57H87N5O12
• Molecular Weight: 1034.35 g/mol
• Exact Mass: 1033.64
• IUPAC Name: [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate
• SMILES: CC(/C=C/[C@H]1O[C@H](CC(=O)CCCC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN)C(C)C)cc2)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C
• InChI: InChI=1S/C57H87N5O12/c1-36(2)17-26-52(66)61-48-29-39(6)50(73-40(48)7)24-18-38(5)19-25-51-54(68)57(35-72-57)33-45(74-51)31-43(63)14-11-16-53(67)71-34-42-22-20-41(21-23-42)30-49(65)47(15-12-28-60-56(59)70)62-55(69)46(37(3)4)32-44(64)13-9-8-10-27-58/h17-23,25-26,36-37,39-40,45-48,50-51,54,68H,8-16,24,27-35,58H2,1-7H3,(H,61,66)(H,62,69)(H3,59,60,70)/b25-19+,26-17-,38-18+/t39-,40+,45+,46-,47-,48+,50-,51+,54+,57+/m0/s1
• InChIKey: QXOGYMMAOULXAH-COSLWTLBSA-N
• XLogP: 6.35
• TPSA: 268.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1034.35
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate?

The IUPAC name of [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate (CID 159952483) is [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate is CC(/C=C/[C@H]1O[C@H](CC(=O)CCCC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN)C(C)C)cc2)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.

What is the InChIKey of [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate?

The InChIKey is QXOGYMMAOULXAH-COSLWTLBSA-N. The full InChI is InChI=1S/C57H87N5O12/c1-36(2)17-26-52(66)61-48-29-39(6)50(73-40(48)7)24-18-38(5)19-25-51-54(68)57(35-72-57)33-45(74-51)31-43(63)14-11-16-53(67)71-34-42-22-20-41(21-23-42)30-49(65)47(15-12-28-60-56(59)70)62-55(69)46(37(3)4)32-44(64)13-9-8-10-27-58/h17-23,25-26,36-37,39-40,45-48,50-51,54,68H,8-16,24,27-35,58H2,1-7H3,(H,61,66)(H,62,69)(H3,59,60,70)/b25-19+,26-17-,38-18+/t39-,40+,45+,46-,47-,48+,50-,51+,54+,57+/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate?

[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate has a molecular weight of 1034.35 g/mol, XLogP of 6.35, 32 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate is sourced from PubChem (CID 159952483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).