(1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide

C28H34N4O4 — CID 171088104

IUPAC(1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCC1(C)C[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4c(C5CC5)cccc4[nH]3)C[C@@H]21
InChIInChI=1S/C28H34N4O4/c1-28(2)12-20-21(28)13-32(24(20)26(35)30-17(14-33)10-16-8-9-29-25(16)34)27(36)23-11-19-18(15-6-7-15)4-3-5-22(19)31-23/h3-5,11,14-17,20-21,24,31H,6-10,12-13H2,1-2H3,(H,29,34)(H,30,35)/t16-,17-,20-,21-,24-/m0/s1
InChIKeyOBECEFYPQMLBTG-NRNWGEELSA-N
MW490.60 g/mol
LogP2.74
Rot. Bonds7

About (1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide

(1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 171088104) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
PubChem CID171088104
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name(1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCC1(C)C[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4c(C5CC5)cccc4[nH]3)C[C@@H]21
InChIInChI=1S/C28H34N4O4/c1-28(2)12-20-21(28)13-32(24(20)26(35)30-17(14-33)10-16-8-9-29-25(16)34)27(36)23-11-19-18(15-6-7-15)4-3-5-22(19)31-23/h3-5,11,14-17,20-21,24,31H,6-10,12-13H2,1-2H3,(H,29,34)(H,30,35)/t16-,17-,20-,21-,24-/m0/s1
InChIKeyOBECEFYPQMLBTG-NRNWGEELSA-N
XLogP2.74
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-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 171088303
(1R,2S,5S)-3-(4-ethyl-1H-indole-2-carbonyl)-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171088017
N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167203439
(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 165387461
N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166936513
(1R,2S,5S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162695648
(1R,2S,5S)-N-[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166936488
N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162466410
(5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166611550
(3S,3aS,6aR)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-(4-methoxy-1H-indole-2-carbonyl)spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclopropane]-3-carboxamide
CID 162695550
(1S,2S,5R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[4-(difluoromethoxy)-1H-indole-2-carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 162682080
2-[4-(1,1-difluoroethyl)-1H-indole-2-carbonyl]-N-[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166936283

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?
The IUPAC name of (1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 171088104) is (1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide is CC1(C)C[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)c3cc4c(C5CC5)cccc4[nH]3)C[C@@H]21.
What is the InChIKey of (1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?
The InChIKey is OBECEFYPQMLBTG-NRNWGEELSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-28(2)12-20-21(28)13-32(24(20)26(35)30-17(14-33)10-16-8-9-29-25(16)34)27(36)23-11-19-18(15-6-7-15)4-3-5-22(19)31-23/h3-5,11,14-17,20-21,24,31H,6-10,12-13H2,1-2H3,(H,29,34)(H,30,35)/t16-,17-,20-,21-,24-/m0/s1.
What are the key properties of (1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?
(1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-3-(4-cyclopropyl-1H-indole-2-carbonyl)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 171088104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).