(2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide

C24H35N3O4 — CID 124953076

IUPAC(2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)[C@H]2CCCN2C(C)=O)CC1
InChIInChI=1S/C24H35N3O4/c1-17(28)25-16-24(19-8-5-4-6-9-19)13-11-20(22(30)12-14-24)26(3)23(31)21-10-7-15-27(21)18(2)29/h4-6,8-9,20-22,30H,7,10-16H2,1-3H3,(H,25,28)/t20-,21+,22-,24+/m0/s1
InChIKeyDTBDPMCCEPPSKU-HYVLGVRCSA-N
MW429.56 g/mol
LogP1.83
Rot. Bonds5

About (2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide

(2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide (PubChem CID 124953076) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide
PubChem CID124953076
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name(2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide
SMILESCC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)[C@H]2CCCN2C(C)=O)CC1
InChIInChI=1S/C24H35N3O4/c1-17(28)25-16-24(19-8-5-4-6-9-19)13-11-20(22(30)12-14-24)26(3)23(31)21-10-7-15-27(21)18(2)29/h4-6,8-9,20-22,30H,7,10-16H2,1-3H3,(H,25,28)/t20-,21+,22-,24+/m0/s1
InChIKeyDTBDPMCCEPPSKU-HYVLGVRCSA-N
XLogP1.83
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide (CID 124953076) is (2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide is CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)[C@H]2CCCN2C(C)=O)CC1.
What is the InChIKey of (2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide?
The InChIKey is DTBDPMCCEPPSKU-HYVLGVRCSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-17(28)25-16-24(19-8-5-4-6-9-19)13-11-20(22(30)12-14-24)26(3)23(31)21-10-7-15-27(21)18(2)29/h4-6,8-9,20-22,30H,7,10-16H2,1-3H3,(H,25,28)/t20-,21+,22-,24+/m0/s1.
What are the key properties of (2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide?
(2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2S,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-1-acetyl-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 124953076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).