(3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide

C27H38N6O2 — CID 146209123

IUPAC(3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CO)CCN1CC(CCc2ccc3c(n2)NCCC3)C1)[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C27H38N6O2/c34-19-24(31-27(35)22-10-15-33(18-22)25-5-1-2-12-28-25)11-14-32-16-20(17-32)6-8-23-9-7-21-4-3-13-29-26(21)30-23/h1-2,5,7,9,12,20,22,24,34H,3-4,6,8,10-11,13-19H2,(H,29,30)(H,31,35)/t22-,24-/m0/s1
InChIKeyZUUINMUCYJDFPN-UPVQGACJSA-N
MW478.64 g/mol
LogP2.09
Rot. Bonds10

About (3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide (PubChem CID 146209123) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
PubChem CID146209123
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name(3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(N[C@H](CO)CCN1CC(CCc2ccc3c(n2)NCCC3)C1)[C@H]1CCN(c2ccccn2)C1
InChIInChI=1S/C27H38N6O2/c34-19-24(31-27(35)22-10-15-33(18-22)25-5-1-2-12-28-25)11-14-32-16-20(17-32)6-8-23-9-7-21-4-3-13-29-26(21)30-23/h1-2,5,7,9,12,20,22,24,34H,3-4,6,8,10-11,13-19H2,(H,29,30)(H,31,35)/t22-,24-/m0/s1
InChIKeyZUUINMUCYJDFPN-UPVQGACJSA-N
XLogP2.09
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(3S)-1-pyridin-2-ylpyrrolidine-3-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]azetidin-1-yl]butanoic acid
CID 146209121
(2R)-2-[(1-cyclopropylpiperidine-4-carbonyl)amino]-4-[(3S)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192768
(2R)-2-[(1-cyclopropylpiperidine-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192753
(2S)-2-[[(2S)-1-benzylpiperidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146208816
2-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192685
2-(pyrazine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 154948324
(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidine-1-carboxylic acid
CID 135156560
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(3S)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192796
methyl (E)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]but-2-enoate
CID 130453958
(2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 150824094
3-phenyl-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 174204945
(3S)-3-phenyl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121173

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide (CID 146209123) is (3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide is O=C(N[C@H](CO)CCN1CC(CCc2ccc3c(n2)NCCC3)C1)[C@H]1CCN(c2ccccn2)C1.
What is the InChIKey of (3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?
The InChIKey is ZUUINMUCYJDFPN-UPVQGACJSA-N. The full InChI is InChI=1S/C27H38N6O2/c34-19-24(31-27(35)22-10-15-33(18-22)25-5-1-2-12-28-25)11-14-32-16-20(17-32)6-8-23-9-7-21-4-3-13-29-26(21)30-23/h1-2,5,7,9,12,20,22,24,34H,3-4,6,8,10-11,13-19H2,(H,29,30)(H,31,35)/t22-,24-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide?
(3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide has a molecular weight of 478.64 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-hydroxy-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butan-2-yl]-1-pyridin-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 146209123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).