benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C22H29N5O5 — CID 57074611

IUPACbenzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1CCCN1C(=O)N(CCO)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H29N5O5/c1-16-6-5-9-26(16)22(31)27(10-11-28)20(29)19(12-18-13-23-15-24-18)25-21(30)32-14-17-7-3-2-4-8-17/h2-4,7-8,13,15-16,19,28H,5-6,9-12,14H2,1H3,(H,23,24)(H,25,30)/t16-,19+/m1/s1
InChIKeyKWFFBVLAYYZJKT-APWZRJJASA-N
MW443.50 g/mol
LogP1.67
Rot. Bonds8

About benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 57074611) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID57074611
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Namebenzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H]1CCCN1C(=O)N(CCO)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H29N5O5/c1-16-6-5-9-26(16)22(31)27(10-11-28)20(29)19(12-18-13-23-15-24-18)25-21(30)32-14-17-7-3-2-4-8-17/h2-4,7-8,13,15-16,19,28H,5-6,9-12,14H2,1H3,(H,23,24)(H,25,30)/t16-,19+/m1/s1
InChIKeyKWFFBVLAYYZJKT-APWZRJJASA-N
XLogP1.67
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 20693281
(2R)-2-[3-[[2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-methylamino]acetyl]amino]propanoylamino]propanoic acid
CID 11613048
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 51404153
methyl (2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 12807326
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylazepane-1-carbonyl)amino]propanoic acid
CID 104895227
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 175899094
2-[[3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]-[(4-phenylmethoxyphenyl)methyl]amino]acetic acid
CID 18368898
[2-cyclohexyl-1-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-(4-methylpentyl)phosphinic acid
CID 70427047

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 57074611) is benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is C[C@@H]1CCCN1C(=O)N(CCO)C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is KWFFBVLAYYZJKT-APWZRJJASA-N. The full InChI is InChI=1S/C22H29N5O5/c1-16-6-5-9-26(16)22(31)27(10-11-28)20(29)19(12-18-13-23-15-24-18)25-21(30)32-14-17-7-3-2-4-8-17/h2-4,7-8,13,15-16,19,28H,5-6,9-12,14H2,1H3,(H,23,24)(H,25,30)/t16-,19+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[2-hydroxyethyl-[(2R)-2-methylpyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 57074611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).