(2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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

C114H162F4N14O32 — CID 157317744

About (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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 157317744) has the molecular formula C114H162F4N14O32 and a molecular weight of 2316.61 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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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: 157317744
• Molecular Formula: C114H162F4N14O32
• Molecular Weight: 2316.61 g/mol
• Exact Mass: 2315.14
• 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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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(CC(=O)C(CCC(=O)NCCOCCC(=O)CCCOCCOCCNC(=O)c2c(F)c(F)c(C(=O)CCCOCCOCCNC(=O)c3ccc(-c4cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)nn4)cc3)c(F)c2F)NC(=O)CON)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C114H162F4N14O32/c1-15-71(8)105(92(155-13)63-96(142)132-47-21-28-86(132)106(156-14)72(9)88(136)60-79(111(149)150)58-74-24-17-16-18-25-74)129(11)110(148)82(69(4)5)62-91(139)104(70(6)7)130(12)114(154)162-65-76-32-30-75(31-33-76)59-89(137)73(10)123-108(146)81(68(2)3)61-90(138)83(124-94(141)66-164-119)38-39-93(140)120-43-51-159-50-42-80(134)26-22-48-157-54-56-161-53-45-122-109(147)99-102(117)100(115)98(101(116)103(99)118)87(135)29-23-49-158-55-57-160-52-44-121-107(145)78-36-34-77(35-37-78)85-64-131(128-127-85)46-20-19-27-84(112(151)152)125-113(153)126-95(163-67-133)40-41-97(143)144/h16-18,24-25,30-37,64,67-73,79,81-84,86,92,95,104-106H,15,19-23,26-29,38-63,65-66,119H2,1-14H3,(H,120,140)(H,121,145)(H,122,147)(H,123,146)(H,124,141)(H,143,144)(H,149,150)(H,151,152)(H2,125,126,153)/t71-,72-,73-,79+,81?,82-,83?,84-,86-,92+,95+,104-,105-,106+/m0/s1
• InChIKey: BDUPSHXASVOPCR-XLZHKBMVSA-N
• XLogP: 9.20
• TPSA: 627.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 83
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2316.61
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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 157317744) is (2R,5R,6R)-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[(3S)-3-[[(2S)-5-[(2-aminooxyacetyl)amino]-8-[2-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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(CC(=O)C(CCC(=O)NCCOCCC(=O)CCCOCCOCCNC(=O)c2c(F)c(F)c(C(=O)CCCOCCOCCNC(=O)c3ccc(-c4cn(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)nn4)cc3)c(F)c2F)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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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 BDUPSHXASVOPCR-XLZHKBMVSA-N. The full InChI is InChI=1S/C114H162F4N14O32/c1-15-71(8)105(92(155-13)63-96(142)132-47-21-28-86(132)106(156-14)72(9)88(136)60-79(111(149)150)58-74-24-17-16-18-25-74)129(11)110(148)82(69(4)5)62-91(139)104(70(6)7)130(12)114(154)162-65-76-32-30-75(31-33-76)59-89(137)73(10)123-108(146)81(68(2)3)61-90(138)83(124-94(141)66-164-119)38-39-93(140)120-43-51-159-50-42-80(134)26-22-48-157-54-56-161-53-45-122-109(147)99-102(117)100(115)98(101(116)103(99)118)87(135)29-23-49-158-55-57-160-52-44-121-107(145)78-36-34-77(35-37-78)85-64-131(128-127-85)46-20-19-27-84(112(151)152)125-113(153)126-95(163-67-133)40-41-97(143)144/h16-18,24-25,30-37,64,67-73,79,81-84,86,92,95,104-106H,15,19-23,26-29,38-63,65-66,119H2,1-14H3,(H,120,140)(H,121,145)(H,122,147)(H,123,146)(H,124,141)(H,143,144)(H,149,150)(H,151,152)(H2,125,126,153)/t71-,72-,73-,79+,81?,82-,83?,84-,86-,92+,95+,104-,105-,106+/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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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 2316.61 g/mol, XLogP of 9.20, 83 rotatable bonds, 11 hydrogen bond donors, and 33 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-[6-[2-[2-[[4-[4-[2-[2-[[4-[1-[(5S)-5-carboxy-5-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]pentyl]triazol-4-yl]benzoyl]amino]ethoxy]ethoxy]butanoyl]-2,3,5,6-tetrafluorobenzoyl]amino]ethoxy]ethoxy]-3-oxohexoxy]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 157317744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).