methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate

C31H39ClN4O5 — CID 139613589

IUPACmethyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate
SMILES[2H]N(C(=O)c1ccc(Cn2c(CCCC)nc(Cl)c2CO)cc1)[C@H](C(=O)NC(C(=O)OC)c1ccccc1)[C@@H](C)CC
InChIInChI=1S/C31H39ClN4O5/c1-5-7-13-25-33-28(32)24(19-37)36(25)18-21-14-16-23(17-15-21)29(38)34-26(20(3)6-2)30(39)35-27(31(40)41-4)22-11-9-8-10-12-22/h8-12,14-17,20,26-27,37H,5-7,13,18-19H2,1-4H3,(H,34,38)(H,35,39)/t20-,26-,27?/m0/s1/i/hD
InChIKeyWWJXFKCUTULNQJ-CBYOJZRPSA-N
MW584.14 g/mol
LogP4.59
Rot. Bonds14

About methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate

methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate (PubChem CID 139613589) has the molecular formula C31H39ClN4O5 and a molecular weight of 584.14 g/mol. Its IUPAC name is methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate
PubChem CID139613589
Molecular FormulaC31H39ClN4O5
Molecular Weight584.14 g/mol
Exact Mass583.27
IUPAC Namemethyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate
SMILES[2H]N(C(=O)c1ccc(Cn2c(CCCC)nc(Cl)c2CO)cc1)[C@H](C(=O)NC(C(=O)OC)c1ccccc1)[C@@H](C)CC
InChIInChI=1S/C31H39ClN4O5/c1-5-7-13-25-33-28(32)24(19-37)36(25)18-21-14-16-23(17-15-21)29(38)34-26(20(3)6-2)30(39)35-27(31(40)41-4)22-11-9-8-10-12-22/h8-12,14-17,20,26-27,37H,5-7,13,18-19H2,1-4H3,(H,34,38)(H,35,39)/t20-,26-,27?/m0/s1/i/hD
InChIKeyWWJXFKCUTULNQJ-CBYOJZRPSA-N
XLogP4.59
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.14
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate with MolForge

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Related Compounds

benzyl (2R)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]amino]-3-methylbutanoate
CID 139613611
(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
CID 139613633
methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate
CID 54410468
methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 54543532
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 75951837
(2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-phenyl-N-(2H-tetrazol-5-yl)propanamide
CID 54426384
2-[4-[[2-butyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloroimidazol-1-yl]methyl]anilino]-2-phenylacetic acid
CID 19799002
methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
CID 19815339
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide
CID 87246387

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate (CID 139613589) is methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate is [2H]N(C(=O)c1ccc(Cn2c(CCCC)nc(Cl)c2CO)cc1)[C@H](C(=O)NC(C(=O)OC)c1ccccc1)[C@@H](C)CC.
What is the InChIKey of methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate?
The InChIKey is WWJXFKCUTULNQJ-CBYOJZRPSA-N. The full InChI is InChI=1S/C31H39ClN4O5/c1-5-7-13-25-33-28(32)24(19-37)36(25)18-21-14-16-23(17-15-21)29(38)34-26(20(3)6-2)30(39)35-27(31(40)41-4)22-11-9-8-10-12-22/h8-12,14-17,20,26-27,37H,5-7,13,18-19H2,1-4H3,(H,34,38)(H,35,39)/t20-,26-,27?/m0/s1/i/hD.
What are the key properties of methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate?
methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate has a molecular weight of 584.14 g/mol, XLogP of 4.59, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,3S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]-deuterioamino]-3-methylpentanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 139613589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).