(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C28H42N4O5 — CID 166156767

IUPAC(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](CC(C)C)NC(=O)C1CC1)C2(C)C
InChIInChI=1S/C28H42N4O5/c1-6-21(33)19(13-17-8-7-11-29-24(17)34)30-26(36)23-22-18(28(22,4)5)14-32(23)27(37)20(12-15(2)3)31-25(35)16-9-10-16/h6,15-20,22-23H,1,7-14H2,2-5H3,(H,29,34)(H,30,36)(H,31,35)/t17-,18-,19-,20-,22-,23-/m0/s1
InChIKeyYJNQUUCFBBHEFA-WAUHAFJUSA-N
MW514.67 g/mol
LogP1.57
Rot. Bonds11

About (1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166156767) has the molecular formula C28H42N4O5 and a molecular weight of 514.67 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166156767
Molecular FormulaC28H42N4O5
Molecular Weight514.67 g/mol
Exact Mass514.32
IUPAC Name(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](CC(C)C)NC(=O)C1CC1)C2(C)C
InChIInChI=1S/C28H42N4O5/c1-6-21(33)19(13-17-8-7-11-29-24(17)34)30-26(36)23-22-18(28(22,4)5)14-32(23)27(37)20(12-15(2)3)31-25(35)16-9-10-16/h6,15-20,22-23H,1,7-14H2,2-5H3,(H,29,34)(H,30,36)(H,31,35)/t17-,18-,19-,20-,22-,23-/m0/s1
InChIKeyYJNQUUCFBBHEFA-WAUHAFJUSA-N
XLogP1.57
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-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)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2R)-1-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157149
(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166156666
(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3-methylbutanoylamino)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 177107708
(2S,4S)-1-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
CID 166157076
(2S)-2-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-(3-methylbutanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
CID 164575504
sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 169291137
N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 177107700
6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167651047
N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156955
N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 177107686
sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate
CID 177107716
6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;molecular hydrogen
CID 167651046

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166156767) is (1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](CC(C)C)NC(=O)C1CC1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is YJNQUUCFBBHEFA-WAUHAFJUSA-N. The full InChI is InChI=1S/C28H42N4O5/c1-6-21(33)19(13-17-8-7-11-29-24(17)34)30-26(36)23-22-18(28(22,4)5)14-32(23)27(37)20(12-15(2)3)31-25(35)16-9-10-16/h6,15-20,22-23H,1,7-14H2,2-5H3,(H,29,34)(H,30,36)(H,31,35)/t17-,18-,19-,20-,22-,23-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 514.67 g/mol, XLogP of 1.57, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166156767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).