2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid

C21H30N4O4 — CID 28959689

IUPAC2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
SMILESNC(=O)[C@@H]1CCCN1CC[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C21H30N4O4/c22-20(28)18-7-4-10-24(18)11-9-16-14-25(12-8-15(16)13-19(26)27)21(29)23-17-5-2-1-3-6-17/h1-3,5-6,15-16,18H,4,7-14H2,(H2,22,28)(H,23,29)(H,26,27)/t15-,16-,18-/m0/s1
InChIKeyIIPWTUBJGAIVTP-BQFCYCMXSA-N
MW402.50 g/mol
LogP1.97
Rot. Bonds7

About 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid (PubChem CID 28959689) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
PubChem CID28959689
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
SMILESNC(=O)[C@@H]1CCCN1CC[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C21H30N4O4/c22-20(28)18-7-4-10-24(18)11-9-16-14-25(12-8-15(16)13-19(26)27)21(29)23-17-5-2-1-3-6-17/h1-3,5-6,15-16,18H,4,7-14H2,(H2,22,28)(H,23,29)(H,26,27)/t15-,16-,18-/m0/s1
InChIKeyIIPWTUBJGAIVTP-BQFCYCMXSA-N
XLogP1.97
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Phenylcarbamoyl)proline
CID 2946785
Nle-D-I-based peptidomimetic ligand, 24
CID 23647446
[1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoyl)-piperidin-4-yl]-acetic acid
CID 10142854
6-(3-methylbutylamino)-5-[[(2S)-1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]-6-oxohexanoic acid
CID 11753632
(R)-1-((S)-2-((S)-2-isopropyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carboxamido)-4-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 16406685
[1-(1-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetyl}-pyrrolidine-2-carbonyl)-piperidin-4-yl]-acetic acid
CID 20737909
1-[(2-Methylphenyl)carbamoyl]proline
CID 28510125
6-[(1-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetyl}-pyrrolidine-2-carbonyl)-amino]-hexanoic acid
CID 44392270
5-[(1-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetyl}-piperidine-2-carbonyl)-amino]-pentanoic acid
CID 44392271
1-(1-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetyl}-pyrrolidine-2-carbonyl)-piperidine-4-carboxylic acid
CID 44392298
5-[(1-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetyl}-2,5-dihydro-1H-pyrrole-2-carbonyl)-amino]-pentanoic acid
CID 44392303
5-[(1-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetyl}-pyrrolidine-2-carbonyl)-amino]-pentanoic acid
CID 44392356

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid (CID 28959689) is 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid is NC(=O)[C@@H]1CCCN1CC[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The InChIKey is IIPWTUBJGAIVTP-BQFCYCMXSA-N. The full InChI is InChI=1S/C21H30N4O4/c22-20(28)18-7-4-10-24(18)11-9-16-14-25(12-8-15(16)13-19(26)27)21(29)23-17-5-2-1-3-6-17/h1-3,5-6,15-16,18H,4,7-14H2,(H2,22,28)(H,23,29)(H,26,27)/t15-,16-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid has a molecular weight of 402.50 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).