1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid

C27H36N2O5 — CID 70008711

IUPAC1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
SMILESCCC(CC)C[C@H](O)C1C(NC(=O)OCc2ccccc2)CC(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-3-19(4-2)15-24(30)25-22(28-27(33)34-18-21-13-9-6-10-14-21)16-23(26(31)32)29(25)17-20-11-7-5-8-12-20/h5-14,19,22-25,30H,3-4,15-18H2,1-2H3,(H,28,33)(H,31,32)/t22?,23?,24-,25?/m0/s1
InChIKeyDULIIZKVFZIRSY-YMDASHEASA-N
MW468.59 g/mol
LogP4.20
Rot. Bonds11

About 1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid

1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid (PubChem CID 70008711) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
PubChem CID70008711
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Name1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
SMILESCCC(CC)C[C@H](O)C1C(NC(=O)OCc2ccccc2)CC(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C27H36N2O5/c1-3-19(4-2)15-24(30)25-22(28-27(33)34-18-21-13-9-6-10-14-21)16-23(26(31)32)29(25)17-20-11-7-5-8-12-20/h5-14,19,22-25,30H,3-4,15-18H2,1-2H3,(H,28,33)(H,31,32)/t22?,23?,24-,25?/m0/s1
InChIKeyDULIIZKVFZIRSY-YMDASHEASA-N
XLogP4.20
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-1-benzyl-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidine-2-carboxylate
CID 57019020
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
[2-(phenylmethoxycarbonylamino)cyclopropyl] 3-oxopentanoate
CID 174954381
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate
CID 90975267
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
benzyl N-[(3S,4S)-1-tert-butyl-4-hydroxypyrrolidin-3-yl]carbamate
CID 130205686

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid (CID 70008711) is 1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid is CCC(CC)C[C@H](O)C1C(NC(=O)OCc2ccccc2)CC(C(=O)O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is DULIIZKVFZIRSY-YMDASHEASA-N. The full InChI is InChI=1S/C27H36N2O5/c1-3-19(4-2)15-24(30)25-22(28-27(33)34-18-21-13-9-6-10-14-21)16-23(26(31)32)29(25)17-20-11-7-5-8-12-20/h5-14,19,22-25,30H,3-4,15-18H2,1-2H3,(H,28,33)(H,31,32)/t22?,23?,24-,25?/m0/s1.
What are the key properties of 1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid?
1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 468.59 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(1S)-3-ethyl-1-hydroxypentyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70008711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).