methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate

C26H39N3O7 — CID 70062022

IUPACmethyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
SMILESCOC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H39N3O7/c1-16(2)20(28-25(34)36-26(3,4)5)23(32)29-14-10-13-19(29)22(31)27-18(21(30)24(33)35-6)15-17-11-8-7-9-12-17/h7-9,11-12,16,18-21,30H,10,13-15H2,1-6H3,(H,27,31)(H,28,34)/t18?,19-,20-,21?/m0/s1
InChIKeyYGKJPVZIJKMWTN-OMYXNUHHSA-N
MW505.61 g/mol
LogP1.79
Rot. Bonds9

About methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate

methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate (PubChem CID 70062022) has the molecular formula C26H39N3O7 and a molecular weight of 505.61 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
PubChem CID70062022
Molecular FormulaC26H39N3O7
Molecular Weight505.61 g/mol
Exact Mass505.28
IUPAC Namemethyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
SMILESCOC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H39N3O7/c1-16(2)20(28-25(34)36-26(3,4)5)23(32)29-14-10-13-19(29)22(31)27-18(21(30)24(33)35-6)15-17-11-8-7-9-12-17/h7-9,11-12,16,18-21,30H,10,13-15H2,1-6H3,(H,27,31)(H,28,34)/t18?,19-,20-,21?/m0/s1
InChIKeyYGKJPVZIJKMWTN-OMYXNUHHSA-N
XLogP1.79
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70561743
tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70074646
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
CID 175914456
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 10554908
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]pentanoate
CID 102239456
methyl (2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(3S)-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]-4-phenylbutanoyl]amino]butanoate
CID 101382311
tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70064595
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321
methyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 11433714

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate?
The IUPAC name of methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate (CID 70062022) is methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate?
The canonical SMILES for methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate is COC(=O)C(O)C(Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate?
The InChIKey is YGKJPVZIJKMWTN-OMYXNUHHSA-N. The full InChI is InChI=1S/C26H39N3O7/c1-16(2)20(28-25(34)36-26(3,4)5)23(32)29-14-10-13-19(29)22(31)27-18(21(30)24(33)35-6)15-17-11-8-7-9-12-17/h7-9,11-12,16,18-21,30H,10,13-15H2,1-6H3,(H,27,31)(H,28,34)/t18?,19-,20-,21?/m0/s1.
What are the key properties of methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate?
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate has a molecular weight of 505.61 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 70062022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).