(2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide

C34H57N5O6S — CID 163559046

IUPAC(2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H]2CCCC[C@H]2S(=O)(=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC1CC2CCC2=C(N)C1=O
InChIInChI=1S/C34H57N5O6S/c1-19(2)17-21-15-16-39(27(21)30(41)36-24-18-20-13-14-22(20)26(35)28(24)40)31(42)29(33(3,4)5)38-32(43)37-23-11-9-10-12-25(23)46(44,45)34(6,7)8/h19-21,23-25,27,29H,9-18,35H2,1-8H3,(H,36,41)(H2,37,38,43)/t20?,21-,23+,24?,25-,27+,29-/m1/s1
InChIKeyFPPOWGFQHCYYEX-SIGHCRAPSA-N
MW663.93 g/mol
LogP3.57
Rot. Bonds8

About (2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 163559046) has the molecular formula C34H57N5O6S and a molecular weight of 663.93 g/mol. Its IUPAC name is (2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID163559046
Molecular FormulaC34H57N5O6S
Molecular Weight663.93 g/mol
Exact Mass663.40
IUPAC Name(2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H]2CCCC[C@H]2S(=O)(=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC1CC2CCC2=C(N)C1=O
InChIInChI=1S/C34H57N5O6S/c1-19(2)17-21-15-16-39(27(21)30(41)36-24-18-20-13-14-22(20)26(35)28(24)40)31(42)29(33(3,4)5)38-32(43)37-23-11-9-10-12-25(23)46(44,45)34(6,7)8/h19-21,23-25,27,29H,9-18,35H2,1-8H3,(H,36,41)(H2,37,38,43)/t20?,21-,23+,24?,25-,27+,29-/m1/s1
InChIKeyFPPOWGFQHCYYEX-SIGHCRAPSA-N
XLogP3.57
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.93
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 163559046) is (2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide is CC(C)C[C@H]1CCN(C(=O)[C@@H](NC(=O)N[C@H]2CCCC[C@H]2S(=O)(=O)C(C)(C)C)C(C)(C)C)[C@@H]1C(=O)NC1CC2CCC2=C(N)C1=O.
What is the InChIKey of (2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is FPPOWGFQHCYYEX-SIGHCRAPSA-N. The full InChI is InChI=1S/C34H57N5O6S/c1-19(2)17-21-15-16-39(27(21)30(41)36-24-18-20-13-14-22(20)26(35)28(24)40)31(42)29(33(3,4)5)38-32(43)37-23-11-9-10-12-25(23)46(44,45)34(6,7)8/h19-21,23-25,27,29H,9-18,35H2,1-8H3,(H,36,41)(H2,37,38,43)/t20?,21-,23+,24?,25-,27+,29-/m1/s1.
What are the key properties of (2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 663.93 g/mol, XLogP of 3.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-1-[(2S)-2-[[(1S,2R)-2-tert-butylsulfonylcyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163559046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).