(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C34H49N5O6 — CID 70319972

IUPAC(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOc1cccc(CC2(NC(=O)N[C@H](C(=O)N3C[C@@H]4C[C@@H]4[C@H]3C(=O)NC(CC3CC3)C(=O)C(N)=O)C(C)(C)C)CCCCC2)c1
InChIInChI=1S/C34H49N5O6/c1-33(2,3)28(37-32(44)38-34(13-6-5-7-14-34)18-21-9-8-10-23(15-21)45-4)31(43)39-19-22-17-24(22)26(39)30(42)36-25(16-20-11-12-20)27(40)29(35)41/h8-10,15,20,22,24-26,28H,5-7,11-14,16-19H2,1-4H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22-,24-,25?,26-,28+/m0/s1
InChIKeyCMHIFNLVRGFBAF-XTZUSKIRSA-N
MW623.80 g/mol
LogP2.84
Rot. Bonds12

About (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70319972) has the molecular formula C34H49N5O6 and a molecular weight of 623.80 g/mol. Its IUPAC name is (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID70319972
Molecular FormulaC34H49N5O6
Molecular Weight623.80 g/mol
Exact Mass623.37
IUPAC Name(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCOc1cccc(CC2(NC(=O)N[C@H](C(=O)N3C[C@@H]4C[C@@H]4[C@H]3C(=O)NC(CC3CC3)C(=O)C(N)=O)C(C)(C)C)CCCCC2)c1
InChIInChI=1S/C34H49N5O6/c1-33(2,3)28(37-32(44)38-34(13-6-5-7-14-34)18-21-9-8-10-23(15-21)45-4)31(43)39-19-22-17-24(22)26(39)30(42)36-25(16-20-11-12-20)27(40)29(35)41/h8-10,15,20,22,24-26,28H,5-7,11-14,16-19H2,1-4H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22-,24-,25?,26-,28+/m0/s1
InChIKeyCMHIFNLVRGFBAF-XTZUSKIRSA-N
XLogP2.84
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.80
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-[[1-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143360363
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 46885446
(1R,2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70332890
(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-4-tert-butyl-1-[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143353542
(4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-ethylpyrrolidine-2-carboxamide;propane
CID 143358322
(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
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclopentyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143355238
N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane
CID 143354145
(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
CID 143315233
(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143360216
1-[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-[(3-methoxyphenyl)methyl]cyclohexyl]urea;5-methyl-2-oxo-3-(sulfanylamino)heptanamide;propane
CID 143354769
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(2,3-dihydrothiophen-4-ylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143352682

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70319972) is (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is COc1cccc(CC2(NC(=O)N[C@H](C(=O)N3C[C@@H]4C[C@@H]4[C@H]3C(=O)NC(CC3CC3)C(=O)C(N)=O)C(C)(C)C)CCCCC2)c1.
What is the InChIKey of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is CMHIFNLVRGFBAF-XTZUSKIRSA-N. The full InChI is InChI=1S/C34H49N5O6/c1-33(2,3)28(37-32(44)38-34(13-6-5-7-14-34)18-21-9-8-10-23(15-21)45-4)31(43)39-19-22-17-24(22)26(39)30(42)36-25(16-20-11-12-20)27(40)29(35)41/h8-10,15,20,22,24-26,28H,5-7,11-14,16-19H2,1-4H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22-,24-,25?,26-,28+/m0/s1.
What are the key properties of (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 623.80 g/mol, XLogP of 2.84, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-methoxyphenyl)methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70319972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).