2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone

C28H36N4O6 — CID 10875058

IUPAC2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
SMILESO=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C28H36N4O6/c33-18-24(34)21-9-4-14-30(21)28(38)23-11-6-16-32(23)26(36)20-8-3-7-19(17-20)25(35)31-15-5-10-22(31)27(37)29-12-1-2-13-29/h3,7-8,17,21-23,33H,1-2,4-6,9-16,18H2/t21-,22-,23-/m0/s1
InChIKeyZQFLTWJCDQDFPW-VABKMULXSA-N
MW524.62 g/mol
LogP1.07
Rot. Bonds6

About 2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone

2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone (PubChem CID 10875058) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
PubChem CID10875058
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Name2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
SMILESO=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C28H36N4O6/c33-18-24(34)21-9-4-14-30(21)28(38)23-11-6-16-32(23)26(36)20-8-3-7-19(17-20)25(35)31-15-5-10-22(31)27(37)29-12-1-2-13-29/h3,7-8,17,21-23,33H,1-2,4-6,9-16,18H2/t21-,22-,23-/m0/s1
InChIKeyZQFLTWJCDQDFPW-VABKMULXSA-N
XLogP1.07
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[3-(methoxymethyl)benzoyl]piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 51098117
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
[(2S)-1-(3-fluorobenzoyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110285997
(2R)-1-(3-carbamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78922123
(3-aminopiperidin-1-yl)-(1-benzoylpyrrolidin-2-yl)methanone
CID 119380930
2-methyl-N-[3-[(2S)-2-(morpholine-4-carbonyl)pyrrolidine-1-carbonyl]phenyl]propanamide
CID 131894338
morpholin-4-yl-[1-(3-pyridin-3-ylbenzoyl)pyrrolidin-2-yl]methanone
CID 134801928
1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355631
2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 60580612
[(2S)-1-(2,3-dimethylquinoxaline-6-carbonyl)pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110305814
(1-benzoylpyrrolidin-2-yl)-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 112821649
3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone (CID 10875058) is 2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone is O=C(CO)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1.
What is the InChIKey of 2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone?
The InChIKey is ZQFLTWJCDQDFPW-VABKMULXSA-N. The full InChI is InChI=1S/C28H36N4O6/c33-18-24(34)21-9-4-14-30(21)28(38)23-11-6-16-32(23)26(36)20-8-3-7-19(17-20)25(35)31-15-5-10-22(31)27(37)29-12-1-2-13-29/h3,7-8,17,21-23,33H,1-2,4-6,9-16,18H2/t21-,22-,23-/m0/s1.
What are the key properties of 2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone?
2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone has a molecular weight of 524.62 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 10875058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).