(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

C27H40N4O5 — CID 166156666

IUPAC(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
SMILESC=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C1CC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C27H40N4O5/c1-7-18(32)17(12-15-10-11-28-22(15)33)29-24(35)20-19-16(27(19,5)6)13-31(20)25(36)21(26(2,3)4)30-23(34)14-8-9-14/h7,14-17,19-21H,1,8-13H2,2-6H3,(H,28,33)(H,29,35)(H,30,34)/t15-,16-,17-,19-,20-,21+/m0/s1
InChIKeyCPXONRJCNCWDGH-RZCQQDKOSA-N
MW500.64 g/mol
LogP1.18
Rot. Bonds9

About (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

(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 (PubChem CID 166156666) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166156666
Molecular FormulaC27H40N4O5
Molecular Weight500.64 g/mol
Exact Mass500.30
IUPAC Name(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
SMILESC=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C1CC1)C(C)(C)C)C2(C)C
InChIInChI=1S/C27H40N4O5/c1-7-18(32)17(12-15-10-11-28-22(15)33)29-24(35)20-19-16(27(19,5)6)13-31(20)25(36)21(26(2,3)4)30-23(34)14-8-9-14/h7,14-17,19-21H,1,8-13H2,2-6H3,(H,28,33)(H,29,35)(H,30,34)/t15-,16-,17-,19-,20-,21+/m0/s1
InChIKeyCPXONRJCNCWDGH-RZCQQDKOSA-N
XLogP1.18
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 51.18
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)-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 with MolForge

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Related Compounds

(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
(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
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
(1R,2S,5S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162442846
(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
(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
(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
[1-[(2S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 167065163
(1R,2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-(8-oxabicyclo[3.2.1]octane-3-carbonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170081227
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-(oxolane-3-carbonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175909253
(2S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171534270
(1R,2S,5S)-N-[(2S)-4-amino-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-sulfanylidenebutan-2-yl]-3-[(2S)-2-(tert-butylsulfonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166949403

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C1CC1)C(C)(C)C)C2(C)C.
What is the InChIKey of (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?
The InChIKey is CPXONRJCNCWDGH-RZCQQDKOSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-7-18(32)17(12-15-10-11-28-22(15)33)29-24(35)20-19-16(27(19,5)6)13-31(20)25(36)21(26(2,3)4)30-23(34)14-8-9-14/h7,14-17,19-21H,1,8-13H2,2-6H3,(H,28,33)(H,29,35)(H,30,34)/t15-,16-,17-,19-,20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.64 g/mol, XLogP of 1.18, 9 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)-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 is sourced from PubChem (CID 166156666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).