(2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide

C23H30N6O2 — CID 155513803

IUPAC(2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1
InChIInChI=1S/C23H30N6O2/c1-15(26-22(30)21-4-3-9-28(21)2)16-5-7-20(8-6-16)27-23(31)29-13-18(14-29)17-10-19(24)12-25-11-17/h5-8,10-12,15,18,21H,3-4,9,13-14,24H2,1-2H3,(H,26,30)(H,27,31)/t15-,21-/m0/s1
InChIKeyPEQNCBDCOBJHSM-BTYIYWSLSA-N
MW422.53 g/mol
LogP2.57
Rot. Bonds5

About (2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 155513803) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID155513803
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name(2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1
InChIInChI=1S/C23H30N6O2/c1-15(26-22(30)21-4-3-9-28(21)2)16-5-7-20(8-6-16)27-23(31)29-13-18(14-29)17-10-19(24)12-25-11-17/h5-8,10-12,15,18,21H,3-4,9,13-14,24H2,1-2H3,(H,26,30)(H,27,31)/t15-,21-/m0/s1
InChIKeyPEQNCBDCOBJHSM-BTYIYWSLSA-N
XLogP2.57
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide (CID 155513803) is (2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)N2CC(c3cncc(N)c3)C2)cc1.
What is the InChIKey of (2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is PEQNCBDCOBJHSM-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-15(26-22(30)21-4-3-9-28(21)2)16-5-7-20(8-6-16)27-23(31)29-13-18(14-29)17-10-19(24)12-25-11-17/h5-8,10-12,15,18,21H,3-4,9,13-14,24H2,1-2H3,(H,26,30)(H,27,31)/t15-,21-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-[[3-(5-amino-3-pyridinyl)azetidine-1-carbonyl]amino]phenyl]ethyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 155513803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).