2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid

C29H42N4O8 — CID 70110036

IUPAC2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCOCCC(=O)NC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)O
InChIInChI=1S/C29H42N4O8/c1-40-17-13-25(34)31-24(28(37)38)18-30-27(36)23-8-5-14-33(19-23)26(35)10-9-21-11-15-32(16-12-21)29(39)41-20-22-6-3-2-4-7-22/h2-4,6-7,21,23-24H,5,8-20H2,1H3,(H,30,36)(H,31,34)(H,37,38)/t23-,24?/m1/s1
InChIKeyRLGPPEMVFWNEOQ-MIHMCVIASA-N
MW574.68 g/mol
LogP1.78
Rot. Bonds13

About 2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid

2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 70110036) has the molecular formula C29H42N4O8 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID70110036
Molecular FormulaC29H42N4O8
Molecular Weight574.68 g/mol
Exact Mass574.30
IUPAC Name2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCOCCC(=O)NC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)O
InChIInChI=1S/C29H42N4O8/c1-40-17-13-25(34)31-24(28(37)38)18-30-27(36)23-8-5-14-33(19-23)26(35)10-9-21-11-15-32(16-12-21)29(39)41-20-22-6-3-2-4-7-22/h2-4,6-7,21,23-24H,5,8-20H2,1H3,(H,30,36)(H,31,34)(H,37,38)/t23-,24?/m1/s1
InChIKeyRLGPPEMVFWNEOQ-MIHMCVIASA-N
XLogP1.78
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-acetamido-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid
CID 86584072
2-amino-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid;2-aminopropanoic acid;2,2,2-trifluoroacetic acid
CID 70111160
(2R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-2-(propanoylamino)propanoic acid
CID 58942672
tert-butyl 4-[3-[(3R)-3-[[3-ethoxy-3-oxo-2-(phenylmethoxymethyl)propyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70094455
tert-butyl 4-[3-oxo-3-[(3R)-3-[[(2S)-2-(2-phenylethoxycarbonyl)but-3-ynyl]carbamoyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 18738210
benzyl (3R)-3-[(2-amino-3-ethoxy-3-oxopropyl)carbamoyl]piperidine-1-carboxylate
CID 67778403
(3S)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidin-3-yl]iminobutanoic acid
CID 70110599
benzyl 4-[3-oxo-3-[(3R)-3-[1-[[(1R)-3-oxo-1-pyridin-3-ylbutyl]amino]ethenyl]piperidin-1-yl]propyl]piperidine-1-carboxylate
CID 59038485
2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;trihydrate
CID 67534430
2-acetamido-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid;hydrochloride
CID 70111137
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112503
(2R)-4-(2-methoxyphenyl)-2-[[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]methyl]butanoic acid
CID 70110003

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 70110036) is 2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid is COCCC(=O)NC(CNC(=O)[C@@H]1CCCN(C(=O)CCC2CCN(C(=O)OCc3ccccc3)CC2)C1)C(=O)O.
What is the InChIKey of 2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is RLGPPEMVFWNEOQ-MIHMCVIASA-N. The full InChI is InChI=1S/C29H42N4O8/c1-40-17-13-25(34)31-24(28(37)38)18-30-27(36)23-8-5-14-33(19-23)26(35)10-9-21-11-15-32(16-12-21)29(39)41-20-22-6-3-2-4-7-22/h2-4,6-7,21,23-24H,5,8-20H2,1H3,(H,30,36)(H,31,34)(H,37,38)/t23-,24?/m1/s1.
What are the key properties of 2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 574.68 g/mol, XLogP of 1.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropanoylamino)-3-[[(3R)-1-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70110036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).