N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C37H55N5O7S — CID 70320562

IUPACN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)c2ccccc2)CCCCC1)C(=O)N1CC2(C)C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C37H55N5O7S/c1-34(2,3)29(40-33(47)41-37(18-11-8-12-19-37)22-50(48,49)24-16-9-7-10-17-24)32(46)42-21-36(6)28(35(36,4)5)26(42)31(45)39-25(27(43)30(38)44)20-23-14-13-15-23/h7,9-10,16-17,23,25-26,28-29H,8,11-15,18-22H2,1-6H3,(H2,38,44)(H,39,45)(H2,40,41,47)/t25?,26?,28?,29-,36?/m1/s1
InChIKeyLGQASPWILAWXQC-GPDURQAQSA-N
MW713.94 g/mol
LogP3.48
Rot. Bonds12

About N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70320562) has the molecular formula C37H55N5O7S and a molecular weight of 713.94 g/mol. Its IUPAC name is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID70320562
Molecular FormulaC37H55N5O7S
Molecular Weight713.94 g/mol
Exact Mass713.38
IUPAC NameN-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)c2ccccc2)CCCCC1)C(=O)N1CC2(C)C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C37H55N5O7S/c1-34(2,3)29(40-33(47)41-37(18-11-8-12-19-37)22-50(48,49)24-16-9-7-10-17-24)32(46)42-21-36(6)28(35(36,4)5)26(42)31(45)39-25(27(43)30(38)44)20-23-14-13-15-23/h7,9-10,16-17,23,25-26,28-29H,8,11-15,18-22H2,1-6H3,(H2,38,44)(H,39,45)(H2,40,41,47)/t25?,26?,28?,29-,36?/m1/s1
InChIKeyLGQASPWILAWXQC-GPDURQAQSA-N
XLogP3.48
TPSA184.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.94
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70320211
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11628931
(1R,2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[2-(benzenesulfonyl)ethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766534
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70319516
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonamidomethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58821360
3-[[[3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-hydroxymethyl]amino]-4-cyclopropyl-2-oxobutanamide
CID 143362582
(1R,2S,5S)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11549301
(2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(ethylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58793675
(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.1]heptane-2-carboxamide
CID 59423405
(2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(2-methylfuran-3-yl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143352199
(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-(cyclopentylmethyl)pyrrolidine-2-carboxamide
CID 143359225
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-3,3-dimethyl-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-3-(2-iodopropan-2-yl)pyrrolidine-2-carboxamide
CID 70317816

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70320562) is N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)c2ccccc2)CCCCC1)C(=O)N1CC2(C)C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C.
What is the InChIKey of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is LGQASPWILAWXQC-GPDURQAQSA-N. The full InChI is InChI=1S/C37H55N5O7S/c1-34(2,3)29(40-33(47)41-37(18-11-8-12-19-37)22-50(48,49)24-16-9-7-10-17-24)32(46)42-21-36(6)28(35(36,4)5)26(42)31(45)39-25(27(43)30(38)44)20-23-14-13-15-23/h7,9-10,16-17,23,25-26,28-29H,8,11-15,18-22H2,1-6H3,(H2,38,44)(H,39,45)(H2,40,41,47)/t25?,26?,28?,29-,36?/m1/s1.
What are the key properties of N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 713.94 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70320562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).