(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide

C23H29N5O3 — CID 139549114

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(O)N1C(=O)N1CCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H29N5O3/c1-25-21(29)20-18(12-15-9-10-26-19(24)13-15)22(30)28(20)23(31)27-11-5-8-17(14-27)16-6-3-2-4-7-16/h2-4,6-7,9-10,13,17-18,20,22,30H,5,8,11-12,14H2,1H3,(H2,24,26)(H,25,29)/t17-,18-,20+,22?/m1/s1
InChIKeyMSAHOLDMTPPMPR-AJRMVDJNSA-N
MW423.52 g/mol
LogP1.57
Rot. Bonds4

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide (PubChem CID 139549114) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide
PubChem CID139549114
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide
SMILESCNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(O)N1C(=O)N1CCC[C@@H](c2ccccc2)C1
InChIInChI=1S/C23H29N5O3/c1-25-21(29)20-18(12-15-9-10-26-19(24)13-15)22(30)28(20)23(31)27-11-5-8-17(14-27)16-6-3-2-4-7-16/h2-4,6-7,9-10,13,17-18,20,22,30H,5,8,11-12,14H2,1H3,(H2,24,26)(H,25,29)/t17-,18-,20+,22?/m1/s1
InChIKeyMSAHOLDMTPPMPR-AJRMVDJNSA-N
XLogP1.57
TPSA111.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide (CID 139549114) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide is CNC(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(O)N1C(=O)N1CCC[C@@H](c2ccccc2)C1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide?
The InChIKey is MSAHOLDMTPPMPR-AJRMVDJNSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-25-21(29)20-18(12-15-9-10-26-19(24)13-15)22(30)28(20)23(31)27-11-5-8-17(14-27)16-6-3-2-4-7-16/h2-4,6-7,9-10,13,17-18,20,22,30H,5,8,11-12,14H2,1H3,(H2,24,26)(H,25,29)/t17-,18-,20+,22?/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-hydroxy-N-methyl-1-[(3S)-3-phenylpiperidine-1-carbonyl]azetidine-2-carboxamide is sourced from PubChem (CID 139549114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).