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

C33H50N6O6 — CID 174203399

IUPAC2-[[(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
SMILESCO[C@H]1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)NC(CNC(=O)[C@@H]2CCCN(CCCc3ccc4c(n3)NCCC4)C2)C(=O)O)C1
InChIInChI=1S/C33H50N6O6/c1-45-25-14-18-39(21-25)32(42)27-11-3-2-10-26(27)31(41)37-28(33(43)44)19-35-30(40)23-8-5-16-38(20-23)17-6-9-24-13-12-22-7-4-15-34-29(22)36-24/h12-13,23,25-28H,2-11,14-21H2,1H3,(H,34,36)(H,35,40)(H,37,41)(H,43,44)/t23-,25+,26-,27-,28?/m1/s1
InChIKeyBVDJXUINAKLYLQ-WKXVZJRNSA-N
MW626.80 g/mol
LogP1.82
Rot. Bonds12

About 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

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 (PubChem CID 174203399) has the molecular formula C33H50N6O6 and a molecular weight of 626.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID174203399
Molecular FormulaC33H50N6O6
Molecular Weight626.80 g/mol
Exact Mass626.38
IUPAC Name2-[[(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
SMILESCO[C@H]1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)NC(CNC(=O)[C@@H]2CCCN(CCCc3ccc4c(n3)NCCC4)C2)C(=O)O)C1
InChIInChI=1S/C33H50N6O6/c1-45-25-14-18-39(21-25)32(42)27-11-3-2-10-26(27)31(41)37-28(33(43)44)19-35-30(40)23-8-5-16-38(20-23)17-6-9-24-13-12-22-7-4-15-34-29(22)36-24/h12-13,23,25-28H,2-11,14-21H2,1H3,(H,34,36)(H,35,40)(H,37,41)(H,43,44)/t23-,25+,26-,27-,28?/m1/s1
InChIKeyBVDJXUINAKLYLQ-WKXVZJRNSA-N
XLogP1.82
TPSA153.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.80
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(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
(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
(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
(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
(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
(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-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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@H]1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)NC(CNC(=O)[C@@H]2CCCN(CCCc3ccc4c(n3)NCCC4)C2)C(=O)O)C1.
What is the InChIKey of 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?
The InChIKey is BVDJXUINAKLYLQ-WKXVZJRNSA-N. The full InChI is InChI=1S/C33H50N6O6/c1-45-25-14-18-39(21-25)32(42)27-11-3-2-10-26(27)31(41)37-28(33(43)44)19-35-30(40)23-8-5-16-38(20-23)17-6-9-24-13-12-22-7-4-15-34-29(22)36-24/h12-13,23,25-28H,2-11,14-21H2,1H3,(H,34,36)(H,35,40)(H,37,41)(H,43,44)/t23-,25+,26-,27-,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 626.80 g/mol, XLogP of 1.82, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174203399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).