(1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H34N4O5 — CID 171088045

IUPAC(1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)Oc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIInChI=1S/C27H34N4O5/c1-14(2)36-21-7-5-6-19-17(21)11-20(30-19)26(35)31-12-18-22(27(18,3)4)23(31)25(34)29-16(13-32)10-15-8-9-28-24(15)33/h5-7,11,13-16,18,22-23,30H,8-10,12H2,1-4H3,(H,28,33)(H,29,34)/t15-,16-,18-,22-,23-/m0/s1
InChIKeySIQCRKPQRNZNQY-YVYGCQPASA-N
MW494.59 g/mol
LogP2.26
Rot. Bonds8

About (1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 171088045) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is (1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID171088045
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name(1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)Oc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIInChI=1S/C27H34N4O5/c1-14(2)36-21-7-5-6-19-17(21)11-20(30-19)26(35)31-12-18-22(27(18,3)4)23(31)25(34)29-16(13-32)10-15-8-9-28-24(15)33/h5-7,11,13-16,18,22-23,30H,8-10,12H2,1-4H3,(H,28,33)(H,29,34)/t15-,16-,18-,22-,23-/m0/s1
InChIKeySIQCRKPQRNZNQY-YVYGCQPASA-N
XLogP2.26
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 171088045) is (1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)Oc1cccc2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12.
What is the InChIKey of (1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is SIQCRKPQRNZNQY-YVYGCQPASA-N. The full InChI is InChI=1S/C27H34N4O5/c1-14(2)36-21-7-5-6-19-17(21)11-20(30-19)26(35)31-12-18-22(27(18,3)4)23(31)25(34)29-16(13-32)10-15-8-9-28-24(15)33/h5-7,11,13-16,18,22-23,30H,8-10,12H2,1-4H3,(H,28,33)(H,29,34)/t15-,16-,18-,22-,23-/m0/s1.
What are the key properties of (1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-6,6-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-(4-propan-2-yloxy-1H-indole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 171088045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).