(2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C27H34N6O3 — CID 146192691

IUPAC(2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCn1ncc2ccc(C(=O)N[C@H](CCN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)C(=O)O)cc21
InChIInChI=1S/C27H34N6O3/c1-32-24-15-20(5-6-21(24)16-29-32)26(34)31-23(27(35)36)11-14-33-13-10-18(17-33)4-8-22-9-7-19-3-2-12-28-25(19)30-22/h5-7,9,15-16,18,23H,2-4,8,10-14,17H2,1H3,(H,28,30)(H,31,34)(H,35,36)/t18-,23-/m1/s1
InChIKeyFDCZJQLSRGTHTB-WZONZLPQSA-N
MW490.61 g/mol
LogP2.85
Rot. Bonds9

About (2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 146192691) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is (2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID146192691
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name(2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCn1ncc2ccc(C(=O)N[C@H](CCN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)C(=O)O)cc21
InChIInChI=1S/C27H34N6O3/c1-32-24-15-20(5-6-21(24)16-29-32)26(34)31-23(27(35)36)11-14-33-13-10-18(17-33)4-8-22-9-7-19-3-2-12-28-25(19)30-22/h5-7,9,15-16,18,23H,2-4,8,10-14,17H2,1H3,(H,28,30)(H,31,34)(H,35,36)/t18-,23-/m1/s1
InChIKeyFDCZJQLSRGTHTB-WZONZLPQSA-N
XLogP2.85
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Related Compounds

2-[[1-(difluoromethyl)indazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192646
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-[(3,5-dichloropyridine-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192683
(2S)-2-(1,3-benzoxazole-5-carbonylamino)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 146192692
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
(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
(2R)-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-2-[[3-(1,3-thiazol-5-yl)benzoyl]amino]butanoic acid
CID 146209188
2-[(1-propan-2-ylindazole-4-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
CID 154948283
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
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 146192691) is (2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is Cn1ncc2ccc(C(=O)N[C@H](CCN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)C(=O)O)cc21.
What is the InChIKey of (2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is FDCZJQLSRGTHTB-WZONZLPQSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-32-24-15-20(5-6-21(24)16-29-32)26(34)31-23(27(35)36)11-14-33-13-10-18(17-33)4-8-22-9-7-19-3-2-12-28-25(19)30-22/h5-7,9,15-16,18,23H,2-4,8,10-14,17H2,1H3,(H,28,30)(H,31,34)(H,35,36)/t18-,23-/m1/s1.
What are the key properties of (2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 490.61 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1-methylindazole-6-carbonyl)amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 146192691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).