(2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C30H36N6O8S2 — CID 22799741

IUPAC(2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCCNC(=O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
InChIInChI=1S/C30H36N6O8S2/c1-4-5-15-31-21(37)16-18(34-46-20-14-10-9-13-19(20)36(43)44)25(38)32-22(17-11-7-6-8-12-17)26(39)33-23-27(40)35-24(29(41)42)30(2,3)45-28(23)35/h6-14,18,22-24,28,34H,4-5,15-16H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)(H,41,42)/t18?,22?,23-,24+,28-/m1/s1
InChIKeyFUZVYZYXSRPWRN-ZDKZIUCSSA-N
MW672.79 g/mol
LogP2.36
Rot. Bonds15

About (2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22799741) has the molecular formula C30H36N6O8S2 and a molecular weight of 672.79 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22799741
Molecular FormulaC30H36N6O8S2
Molecular Weight672.79 g/mol
Exact Mass672.20
IUPAC Name(2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCCCNC(=O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1
InChIInChI=1S/C30H36N6O8S2/c1-4-5-15-31-21(37)16-18(34-46-20-14-10-9-13-19(20)36(43)44)25(38)32-22(17-11-7-6-8-12-17)26(39)33-23-27(40)35-24(29(41)42)30(2,3)45-28(23)35/h6-14,18,22-24,28,34H,4-5,15-16H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)(H,41,42)/t18?,22?,23-,24+,28-/m1/s1
InChIKeyFUZVYZYXSRPWRN-ZDKZIUCSSA-N
XLogP2.36
TPSA200.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.79
LogP ≤ 52.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-6-[[(2R)-2-(4-hydroxyphenyl)-2-[[(2R)-4-(methylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90474252
(2R,5S,6S)-3,3-dimethyl-7-oxo-6-[[(2R)-2-(pentanoylamino)-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 164679926
(2S,5R,6R)-3,3-dimethyl-6-[[2-(3-nitropropanoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22796515
6-[[2-[(2-amino-2-phenylacetyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10096771
(2S,5R,6R)-3,3-dimethyl-6-[[2-[[2-(oxamoylamino)acetyl]amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22797733
6-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10647783
(2S,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-[3-(2H-triazol-4-yl)propanoylamino]acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 166736421
(2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-(2-methylprop-2-enoylamino)-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10054550
(2S,5R)-3,3-dimethyl-7-oxo-6-[[2-[[(E)-4-oxo-4-propoxybut-2-en-2-yl]amino]-2-phenylacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70508055
CID 71538846
CID 71538846
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22822014
(2S,5R)-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59024672

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22799741) is (2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCCCNC(=O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1.
What is the InChIKey of (2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is FUZVYZYXSRPWRN-ZDKZIUCSSA-N. The full InChI is InChI=1S/C30H36N6O8S2/c1-4-5-15-31-21(37)16-18(34-46-20-14-10-9-13-19(20)36(43)44)25(38)32-22(17-11-7-6-8-12-17)26(39)33-23-27(40)35-24(29(41)42)30(2,3)45-28(23)35/h6-14,18,22-24,28,34H,4-5,15-16H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)(H,41,42)/t18?,22?,23-,24+,28-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 672.79 g/mol, XLogP of 2.36, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[2-[[4-(butylamino)-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22799741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).