(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid

C110H152N14O27 — CID 158959380

About (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid (PubChem CID 158959380) has the molecular formula C110H152N14O27 and a molecular weight of 2102.50 g/mol. Its IUPAC name is (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
• PubChem CID: 158959380
• Molecular Formula: C110H152N14O27
• Molecular Weight: 2102.50 g/mol
• Exact Mass: 2101.10
• IUPAC Name: (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)C(CCC(=O)NCCOCCNC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(-c3cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)nn3)cc2)Cc2ccccc2)NC(=O)CON)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C110H152N14O27/c1-15-70(8)101(94(146-13)62-98(133)124-51-27-35-88(124)102(147-14)71(9)89(126)59-81(107(140)141)55-74-30-21-17-22-31-74)121(11)106(139)83(68(4)5)61-93(130)100(69(6)7)122(12)110(145)149-64-77-38-36-76(37-39-77)57-90(127)72(10)114-105(138)82(67(2)3)60-92(129)84(115-96(132)65-151-111)44-45-95(131)112-48-52-148-53-49-113-103(136)80(54-73-28-19-16-20-29-73)58-91(128)86(56-75-32-23-18-24-33-75)116-104(137)79-42-40-78(41-43-79)87-63-123(120-119-87)50-26-25-34-85(108(142)143)117-109(144)118-97(150-66-125)46-47-99(134)135/h16-24,28-33,36-43,63,66-72,80-86,88,94,97,100-102H,15,25-27,34-35,44-62,64-65,111H2,1-14H3,(H,112,131)(H,113,136)(H,114,138)(H,115,132)(H,116,137)(H,134,135)(H,140,141)(H,142,143)(H2,117,118,144)/t70-,71-,72-,80+,81+,82-,83-,84?,85-,86-,88-,94+,97+,100-,101-,102+/m0/s1
• InChIKey: JMKQKUVRBSYLHZ-GOHWUUAWSA-N
• XLogP: 8.99
• TPSA: 573.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 70
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2102.50
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

The IUPAC name of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid (CID 158959380) is (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid.

What is the SMILES notation for (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

The canonical SMILES for (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)C(CCC(=O)NCCOCCNC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(-c3cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)nn3)cc2)Cc2ccccc2)NC(=O)CON)C(C)C)cc1)C(C)C.

What is the InChIKey of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

The InChIKey is JMKQKUVRBSYLHZ-GOHWUUAWSA-N. The full InChI is InChI=1S/C110H152N14O27/c1-15-70(8)101(94(146-13)62-98(133)124-51-27-35-88(124)102(147-14)71(9)89(126)59-81(107(140)141)55-74-30-21-17-22-31-74)121(11)106(139)83(68(4)5)61-93(130)100(69(6)7)122(12)110(145)149-64-77-38-36-76(37-39-77)57-90(127)72(10)114-105(138)82(67(2)3)60-92(129)84(115-96(132)65-151-111)44-45-95(131)112-48-52-148-53-49-113-103(136)80(54-73-28-19-16-20-29-73)58-91(128)86(56-75-32-23-18-24-33-75)116-104(137)79-42-40-78(41-43-79)87-63-123(120-119-87)50-26-25-34-85(108(142)143)117-109(144)118-97(150-66-125)46-47-99(134)135/h16-24,28-33,36-43,63,66-72,80-86,88,94,97,100-102H,15,25-27,34-35,44-62,64-65,111H2,1-14H3,(H,112,131)(H,113,136)(H,114,138)(H,115,132)(H,116,137)(H,134,135)(H,140,141)(H,142,143)(H2,117,118,144)/t70-,71-,72-,80+,81+,82-,83-,84?,85-,86-,88-,94+,97+,100-,101-,102+/m0/s1.

What are the key properties of (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid?

(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid has a molecular weight of 2102.50 g/mol, XLogP of 8.99, 70 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[2-[[(2R,5S)-2-benzyl-5-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethoxy]ethylamino]-4,8-dioxo-2-propan-2-yloctanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 158959380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).