(2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H53N5O7S — CID 143351270

IUPAC(2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)N[C@H](CS(=O)(=O)Cc1ccccc1)C(C)(C)C)C(=O)N1C[C@@H]2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C35H53N5O7S/c1-33(2,3)24(19-48(46,47)18-21-12-10-9-11-13-21)38-32(45)39-28(34(4,5)6)31(44)40-17-22-25(35(22,7)8)26(40)30(43)37-23(16-20-14-15-20)27(41)29(36)42/h9-13,20,22-26,28H,14-19H2,1-8H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t22-,23?,24-,25?,26+,28-/m1/s1
InChIKeyDHMXUBZSEJSKHP-NFZZNDFWSA-N
MW687.90 g/mol
LogP2.55
Rot. Bonds13

About (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143351270) has the molecular formula C35H53N5O7S and a molecular weight of 687.90 g/mol. Its IUPAC name is (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID143351270
Molecular FormulaC35H53N5O7S
Molecular Weight687.90 g/mol
Exact Mass687.37
IUPAC Name(2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)N[C@H](CS(=O)(=O)Cc1ccccc1)C(C)(C)C)C(=O)N1C[C@@H]2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C35H53N5O7S/c1-33(2,3)24(19-48(46,47)18-21-12-10-9-11-13-21)38-32(45)39-28(34(4,5)6)31(44)40-17-22-25(35(22,7)8)26(40)30(43)37-23(16-20-14-15-20)27(41)29(36)42/h9-13,20,22-26,28H,14-19H2,1-8H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t22-,23?,24-,25?,26+,28-/m1/s1
InChIKeyDHMXUBZSEJSKHP-NFZZNDFWSA-N
XLogP2.55
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.90
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143351270) is (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](CS(=O)(=O)Cc1ccccc1)C(C)(C)C)C(=O)N1C[C@@H]2C([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C.
What is the InChIKey of (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is DHMXUBZSEJSKHP-NFZZNDFWSA-N. The full InChI is InChI=1S/C35H53N5O7S/c1-33(2,3)24(19-48(46,47)18-21-12-10-9-11-13-21)38-32(45)39-28(34(4,5)6)31(44)40-17-22-25(35(22,7)8)26(40)30(43)37-23(16-20-14-15-20)27(41)29(36)42/h9-13,20,22-26,28H,14-19H2,1-8H3,(H2,36,42)(H,37,43)(H2,38,39,45)/t22-,23?,24-,25?,26+,28-/m1/s1.
What are the key properties of (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 687.90 g/mol, XLogP of 2.55, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-benzylsulfonyl-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143351270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).