(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid

C43H52N10O13S2 — CID 131733817

IUPAC(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCc1cnn(C[C@@H]2[C@H](NC(=O)/C(=N/OC3(C(=O)OC(c4ccccc4)c4ccccc4)CC3)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)n1
InChIInChI=1S/C43H52N10O13S2/c1-41(2,3)64-39(58)44-21-13-18-31(54)45-22-28-23-46-52(50-28)24-30-33(36(56)53(30)68(60,61)62)48-35(55)32(29-25-67-38(47-29)49-40(59)65-42(4,5)6)51-66-43(19-20-43)37(57)63-34(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,23,25,30,33-34H,13,18-22,24H2,1-6H3,(H,44,58)(H,45,54)(H,48,55)(H,47,49,59)(H,60,61,62)/b51-32+/t30-,33+/m1/s1
InChIKeyNUQCXDMZQHHZKZ-PMGDBSTJSA-N
MW981.08 g/mol
LogP3.79
Rot. Bonds19

About (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid

(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid (PubChem CID 131733817) has the molecular formula C43H52N10O13S2 and a molecular weight of 981.08 g/mol. Its IUPAC name is (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
PubChem CID131733817
Molecular FormulaC43H52N10O13S2
Molecular Weight981.08 g/mol
Exact Mass980.32
IUPAC Name(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCc1cnn(C[C@@H]2[C@H](NC(=O)/C(=N/OC3(C(=O)OC(c4ccccc4)c4ccccc4)CC3)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)n1
InChIInChI=1S/C43H52N10O13S2/c1-41(2,3)64-39(58)44-21-13-18-31(54)45-22-28-23-46-52(50-28)24-30-33(36(56)53(30)68(60,61)62)48-35(55)32(29-25-67-38(47-29)49-40(59)65-42(4,5)6)51-66-43(19-20-43)37(57)63-34(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,23,25,30,33-34H,13,18-22,24H2,1-6H3,(H,44,58)(H,45,54)(H,48,55)(H,47,49,59)(H,60,61,62)/b51-32+/t30-,33+/m1/s1
InChIKeyNUQCXDMZQHHZKZ-PMGDBSTJSA-N
XLogP3.79
TPSA301.03 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.08
LogP ≤ 53.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid with MolForge

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Related Compounds

(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
CID 131733745
(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid
CID 131733799
benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
CID 140689335
(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidine-1-sulfonic acid
CID 118380215
1-[(Z)-[2-[[(2R,3S)-2-[[4-[(4-aminobutanoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
CID 118380003
benzhydryl 1-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
CID 118380072
(2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 139562104
benzhydryl 1-[(E)-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1-methylpyridin-1-ium-3-yl)methyl]amino]methyl]triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
CID 118379358
benzhydryl 1-[(E)-[2-[[(2R,3S)-2-[[4-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-ylsulfanylmethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylate
CID 118380097
1-[[2-[[(2R,3S)-2-[[4-[[(2-aminoacetyl)amino]methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
CID 154166921
1-[(Z)-[2-[[2-[[4-[(3-aminopropylcarbamoylamino)methyl]triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
CID 139321671
1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-[[4-(methylaminomethyl)triazol-2-yl]methyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
CID 139321730

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid (CID 131733817) is (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid is CC(C)(C)OC(=O)NCCCC(=O)NCc1cnn(C[C@@H]2[C@H](NC(=O)/C(=N/OC3(C(=O)OC(c4ccccc4)c4ccccc4)CC3)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)N2S(=O)(=O)O)n1.
What is the InChIKey of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid?
The InChIKey is NUQCXDMZQHHZKZ-PMGDBSTJSA-N. The full InChI is InChI=1S/C43H52N10O13S2/c1-41(2,3)64-39(58)44-21-13-18-31(54)45-22-28-23-46-52(50-28)24-30-33(36(56)53(30)68(60,61)62)48-35(55)32(29-25-67-38(47-29)49-40(59)65-42(4,5)6)51-66-43(19-20-43)37(57)63-34(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,23,25,30,33-34H,13,18-22,24H2,1-6H3,(H,44,58)(H,45,54)(H,48,55)(H,47,49,59)(H,60,61,62)/b51-32+/t30-,33+/m1/s1.
What are the key properties of (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid?
(2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 981.08 g/mol, XLogP of 3.79, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[(2E)-2-(1-benzhydryloxycarbonylcyclopropyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]methyl]triazol-2-yl]methyl]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 131733817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).