(1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H42N4O7 — CID 167430397

IUPAC(1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCOc1ccc(-c2ccc(OCC(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC3CC3)C4(C)C)cc2)cc1
InChIInChI=1S/C35H42N4O7/c1-4-45-24-11-5-20(6-12-24)21-7-13-25(14-8-21)46-19-28(40)39-18-26-29(35(26,2)3)30(39)33(43)38-27(17-22-15-16-36-32(22)42)31(41)34(44)37-23-9-10-23/h5-8,11-14,22-23,26-27,29-30H,4,9-10,15-19H2,1-3H3,(H,36,42)(H,37,44)(H,38,43)/t22-,26-,27-,29-,30-/m0/s1
InChIKeyNLTGXJIOJNOEHT-CYPKUTQSSA-N
MW630.74 g/mol
LogP2.47
Rot. Bonds13

About (1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167430397) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID167430397
Molecular FormulaC35H42N4O7
Molecular Weight630.74 g/mol
Exact Mass630.31
IUPAC Name(1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCCOc1ccc(-c2ccc(OCC(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC3CC3)C4(C)C)cc2)cc1
InChIInChI=1S/C35H42N4O7/c1-4-45-24-11-5-20(6-12-24)21-7-13-25(14-8-21)46-19-28(40)39-18-26-29(35(26,2)3)30(39)33(43)38-27(17-22-15-16-36-32(22)42)31(41)34(44)37-23-9-10-23/h5-8,11-14,22-23,26-27,29-30H,4,9-10,15-19H2,1-3H3,(H,36,42)(H,37,44)(H,38,43)/t22-,26-,27-,29-,30-/m0/s1
InChIKeyNLTGXJIOJNOEHT-CYPKUTQSSA-N
XLogP2.47
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[2-(4-fluorophenoxy)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171530314
(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 167430363
(1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[2-[4-(trifluoromethoxy)phenoxy]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 155817518
(2R)-3-[2-(3,4-dichlorophenoxy)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162533634
(3S)-2-[2-(4-tert-butylphenoxy)acetyl]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167430375
(1R,2S,5S)-3-[(2S)-2-hydroxy-2-methylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166170638
(1R,2S,5S)-3-[2-(3-fluoro-4-methoxyphenoxy)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171346460
(2R)-3-[2-(2,4-dichlorophenoxy)acetyl]-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162533635
(1R,2S,5S)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyacetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166170541
(1R,2S,5S)-3-[(2R)-2-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166169891
(1R,2S,5S)-3-[(2R)-2-hydroxy-2-(2-methoxyphenyl)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166170511
(1R,2S,5S)-N-[1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-[2-(phenylcarbamoylamino)acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166735

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167430397) is (1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCOc1ccc(-c2ccc(OCC(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C(=O)NC3CC3)C4(C)C)cc2)cc1.
What is the InChIKey of (1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is NLTGXJIOJNOEHT-CYPKUTQSSA-N. The full InChI is InChI=1S/C35H42N4O7/c1-4-45-24-11-5-20(6-12-24)21-7-13-25(14-8-21)46-19-28(40)39-18-26-29(35(26,2)3)30(39)33(43)38-27(17-22-15-16-36-32(22)42)31(41)34(44)37-23-9-10-23/h5-8,11-14,22-23,26-27,29-30H,4,9-10,15-19H2,1-3H3,(H,36,42)(H,37,44)(H,38,43)/t22-,26-,27-,29-,30-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 630.74 g/mol, XLogP of 2.47, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-[2-[4-(4-ethoxyphenyl)phenoxy]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167430397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).