(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C35H46N4O7 — CID 132993186

IUPAC(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C35H46N4O7/c1-22(2)28(32(42)38-20-12-18-25(38)31(41)39-21-13-19-26(39)33(43)44)36-30(40)29(37-34(45)46-35(3,4)5)27(23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17,22,25-29H,12-13,18-21H2,1-5H3,(H,36,40)(H,37,45)(H,43,44)/t25-,26-,28-,29-/m0/s1
InChIKeyDAUOEQSXPRDMSY-DZXSPZCNSA-N
MW634.77 g/mol
LogP3.92
Rot. Bonds10

About (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 132993186) has the molecular formula C35H46N4O7 and a molecular weight of 634.77 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID132993186
Molecular FormulaC35H46N4O7
Molecular Weight634.77 g/mol
Exact Mass634.34
IUPAC Name(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C35H46N4O7/c1-22(2)28(32(42)38-20-12-18-25(38)31(41)39-21-13-19-26(39)33(43)44)36-30(40)29(37-34(45)46-35(3,4)5)27(23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17,22,25-29H,12-13,18-21H2,1-5H3,(H,36,40)(H,37,45)(H,43,44)/t25-,26-,28-,29-/m0/s1
InChIKeyDAUOEQSXPRDMSY-DZXSPZCNSA-N
XLogP3.92
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.77
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(4-nitrophenyl)methyl (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 132993167
methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 142641996
(2S)-1-[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175146052
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
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
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 69032281
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
benzyl (2S)-1-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 13389836
benzyl (2S)-3-methyl-2-[[(2R)-4-methyl-2-[[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoacetyl]amino]pentanoyl]amino]butanoate
CID 10794253
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139613457

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 132993186) is (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DAUOEQSXPRDMSY-DZXSPZCNSA-N. The full InChI is InChI=1S/C35H46N4O7/c1-22(2)28(32(42)38-20-12-18-25(38)31(41)39-21-13-19-26(39)33(43)44)36-30(40)29(37-34(45)46-35(3,4)5)27(23-14-8-6-9-15-23)24-16-10-7-11-17-24/h6-11,14-17,22,25-29H,12-13,18-21H2,1-5H3,(H,36,40)(H,37,45)(H,43,44)/t25-,26-,28-,29-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 634.77 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 132993186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).