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

C37H55N5O5 — CID 46885442

IUPAC(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCC(c1ccccc1)C1(NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1
InChIInChI=1S/C37H55N5O5/c1-7-24(23-14-10-8-11-15-23)37(18-12-9-13-19-37)41-34(47)40-30(35(2,3)4)33(46)42-21-25-27(36(25,5)6)28(42)32(45)39-26(20-22-16-17-22)29(43)31(38)44/h8,10-11,14-15,22,24-28,30H,7,9,12-13,16-21H2,1-6H3,(H2,38,44)(H,39,45)(H2,40,41,47)/t24?,25-,26?,27-,28-,30+/m0/s1
InChIKeyKMTGNKGHCBTTAQ-RDTRQSFRSA-N
MW649.88 g/mol
LogP4.42
Rot. Bonds12

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

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46885442) has the molecular formula C37H55N5O5 and a molecular weight of 649.88 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46885442
Molecular FormulaC37H55N5O5
Molecular Weight649.88 g/mol
Exact Mass649.42
IUPAC Name(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCC(c1ccccc1)C1(NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1
InChIInChI=1S/C37H55N5O5/c1-7-24(23-14-10-8-11-15-23)37(18-12-9-13-19-37)41-34(47)40-30(35(2,3)4)33(46)42-21-25-27(36(25,5)6)28(42)32(45)39-26(20-22-16-17-22)29(43)31(38)44/h8,10-11,14-15,22,24-28,30H,7,9,12-13,16-21H2,1-6H3,(H2,38,44)(H,39,45)(H2,40,41,47)/t24?,25-,26?,27-,28-,30+/m0/s1
InChIKeyKMTGNKGHCBTTAQ-RDTRQSFRSA-N
XLogP4.42
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.88
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2S)-N-[(1S)-1-(4-aminocyclohexyl)-3-(methylamino)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 10322542
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-({1-[({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 11498649
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-{[(benzylcarbamoyl)methyl]carbamoyl}-1-oxopentan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087141
2-[(3S,14S,17S,18R,20S)-3-[(tert-butylcarbamoyl)amino]-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.0^{18,20}]henicosan-14-yl]-N-({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)-2-oxoacetamide
CID 25190639
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CID 132225744
3-{[(3S)-2-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]formamido}-4-cyclobutyl-N-({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)-2-oxobutanamide
CID 11563929
3-{[(3S)-2-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]formamido}-4-cyclopropyl-N-({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)-2-oxobutanamide
CID 11592854
3-{[(3S)-2-[(2S)-2-[(tert-butylcarbamoyl)amino]-2-cyclohexylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]formamido}-4-cyclopropyl-N-({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)-2-oxobutanamide
CID 15956024
3-{[(3S)-2-[(2S)-2-[(tert-butylcarbamoyl)amino]-2-cyclohexylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]formamido}-4-cyclobutyl-N-({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)-2-oxobutanamide
CID 15956025
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-({1-oxo-1-[({[(1R)-1-phenylethyl]carbamoyl}methyl)carbamoyl]pentan-2-yl}carbamoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 16087143
Tert-butyl [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(cyclopropylmethyl)-12-methyl-4,5,8,11-tetraoxo-10-phenyl-2,6,9,12-tetraazatridecan-1-oyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-YL}carbonyl)-2,2-dimethylpropyl]carbamate
CID 11840907
tert-butyl N-[(3S,14S,17S,18R,20S)-14-({[(benzylcarbamoyl)methyl]carbamoyl}carbonyl)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.0^{18,20}]henicosan-3-yl]carbamate
CID 25190640

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46885442) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCC(c1ccccc1)C1(NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1.
What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is KMTGNKGHCBTTAQ-RDTRQSFRSA-N. The full InChI is InChI=1S/C37H55N5O5/c1-7-24(23-14-10-8-11-15-23)37(18-12-9-13-19-37)41-34(47)40-30(35(2,3)4)33(46)42-21-25-27(36(25,5)6)28(42)32(45)39-26(20-22-16-17-22)29(43)31(38)44/h8,10-11,14-15,22,24-28,30H,7,9,12-13,16-21H2,1-6H3,(H2,38,44)(H,39,45)(H2,40,41,47)/t24?,25-,26?,27-,28-,30+/m0/s1.
What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 649.88 g/mol, XLogP of 4.42, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-(1-phenylpropyl)cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46885442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).