(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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

C83H128N10O25 — CID 161051141

About (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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 161051141) has the molecular formula C83H128N10O25 and a molecular weight of 1665.98 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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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: 161051141
• Molecular Formula: C83H128N10O25
• Molecular Weight: 1665.98 g/mol
• Exact Mass: 1664.91
• 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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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)CC(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)NCCOCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)NC(=O)CON)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C83H128N10O25/c1-15-52(8)76(68(113-13)45-73(102)93-37-21-25-63(93)77(114-14)53(9)64(95)42-58(80(107)108)40-55-22-17-16-18-23-55)91(11)79(106)60(50(4)5)44-67(98)75(51(6)7)92(12)83(112)116-46-57-28-26-56(27-29-57)41-65(96)54(10)87-78(105)59(49(2)3)43-66(97)61(88-71(101)47-118-84)30-31-69(99)86-36-39-115-38-34-70(100)85-35-20-19-24-62(81(109)110)89-82(111)90-72(117-48-94)32-33-74(103)104/h16-18,22-23,26-29,48-54,58-63,68,72,75-77H,15,19-21,24-25,30-47,84H2,1-14H3,(H,85,100)(H,86,99)(H,87,105)(H,88,101)(H,103,104)(H,107,108)(H,109,110)(H2,89,90,111)/t52-,53-,54-,58?,59-,60-,61?,62-,63-,68+,72+,75-,76-,77+/m0/s1
• InChIKey: UCDQNHTWSFQUKJ-FOYYENFCSA-N
• XLogP: 5.26
• TPSA: 497.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 59
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1665.98
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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 161051141) is (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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)CC(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)NCCOCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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 UCDQNHTWSFQUKJ-FOYYENFCSA-N. The full InChI is InChI=1S/C83H128N10O25/c1-15-52(8)76(68(113-13)45-73(102)93-37-21-25-63(93)77(114-14)53(9)64(95)42-58(80(107)108)40-55-22-17-16-18-23-55)91(11)79(106)60(50(4)5)44-67(98)75(51(6)7)92(12)83(112)116-46-57-28-26-56(27-29-57)41-65(96)54(10)87-78(105)59(49(2)3)43-66(97)61(88-71(101)47-118-84)30-31-69(99)86-36-39-115-38-34-70(100)85-35-20-19-24-62(81(109)110)89-82(111)90-72(117-48-94)32-33-74(103)104/h16-18,22-23,26-29,48-54,58-63,68,72,75-77H,15,19-21,24-25,30-47,84H2,1-14H3,(H,85,100)(H,86,99)(H,87,105)(H,88,101)(H,103,104)(H,107,108)(H,109,110)(H2,89,90,111)/t52-,53-,54-,58?,59-,60-,61?,62-,63-,68+,72+,75-,76-,77+/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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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 1665.98 g/mol, XLogP of 5.26, 59 rotatable bonds, 10 hydrogen bond donors, and 23 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-[3-[[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]amino]-3-oxopropoxy]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 161051141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).