(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

C30H39N5O4 — CID 165121460

IUPAC(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2c(c1)CCC2
InChIInChI=1S/C30H39N5O4/c36-28(32-18-26(30(38)39)34-29(37)23-11-10-20-5-1-6-22(20)17-23)24-8-3-15-35(19-24)16-4-9-25-13-12-21-7-2-14-31-27(21)33-25/h10-13,17,24,26H,1-9,14-16,18-19H2,(H,31,33)(H,32,36)(H,34,37)(H,38,39)/t24-,26+/m1/s1
InChIKeyBHLLDEYVFROURQ-RSXGOPAZSA-N
MW533.67 g/mol
LogP2.57
Rot. Bonds10

About (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 165121460) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID165121460
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2c(c1)CCC2
InChIInChI=1S/C30H39N5O4/c36-28(32-18-26(30(38)39)34-29(37)23-11-10-20-5-1-6-22(20)17-23)24-8-3-15-35(19-24)16-4-9-25-13-12-21-7-2-14-31-27(21)33-25/h10-13,17,24,26H,1-9,14-16,18-19H2,(H,31,33)(H,32,36)(H,34,37)(H,38,39)/t24-,26+/m1/s1
InChIKeyBHLLDEYVFROURQ-RSXGOPAZSA-N
XLogP2.57
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-(oxane-4-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121857
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174203183
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121365
(2R)-2-[(6-phenyl-3-pyridinyl)amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121853
2-(naphthalen-1-ylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174202625
2-naphthalen-1-yl-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121397
(2S)-2-[(1-methyl-2,3-dihydroindol-6-yl)sulfonylamino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121711
2-[[(1R,2R)-2-(3-methoxypyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]-3-[[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174203401
2-[[(1R,2R)-2-[(3S)-3-methoxypyrrolidine-1-carbonyl]cyclohexanecarbonyl]amino]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 174203399
(2S)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]-2-[[7-(trifluoromethyl)quinazolin-4-yl]amino]propanoic acid
CID 165121754
(2S,4Z,6Z)-3-methylidene-2-[[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]methyl]octa-4,6-dienoic acid
CID 174340386
(2R)-2-(4-fluoro-3-phenylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (CID 165121460) is (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is O=C(N[C@@H](CNC(=O)[C@@H]1CCCN(CCCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1ccc2c(c1)CCC2.
What is the InChIKey of (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is BHLLDEYVFROURQ-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H39N5O4/c36-28(32-18-26(30(38)39)34-29(37)23-11-10-20-5-1-6-22(20)17-23)24-8-3-15-35(19-24)16-4-9-25-13-12-21-7-2-14-31-27(21)33-25/h10-13,17,24,26H,1-9,14-16,18-19H2,(H,31,33)(H,32,36)(H,34,37)(H,38,39)/t24-,26+/m1/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 533.67 g/mol, XLogP of 2.57, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 165121460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).