(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

C29H44N4O7SSe — CID 175863649

IUPAC(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](N[Se]C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C29H44N4O7SSe/c1-18(2)23(27(38)42-32-20(14-16-41-6)25(35)33-15-10-13-22(33)26(36)37)31-24(34)21(17-19-11-8-7-9-12-19)30-28(39)40-29(3,4)5/h7-9,11-12,18,20-23,32H,10,13-17H2,1-6H3,(H,30,39)(H,31,34)(H,36,37)/t20-,21-,22-,23-/m0/s1
InChIKeyLJKOGCHWGCTHIO-MLCQCVOFSA-N
MW671.72 g/mol
LogP2.20
Rot. Bonds15

About (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175863649) has the molecular formula C29H44N4O7SSe and a molecular weight of 671.72 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID175863649
Molecular FormulaC29H44N4O7SSe
Molecular Weight671.72 g/mol
Exact Mass672.21
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCSCC[C@H](N[Se]C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C29H44N4O7SSe/c1-18(2)23(27(38)42-32-20(14-16-41-6)25(35)33-15-10-13-22(33)26(36)37)31-24(34)21(17-19-11-8-7-9-12-19)30-28(39)40-29(3,4)5/h7-9,11-12,18,20-23,32H,10,13-17H2,1-6H3,(H,30,39)(H,31,34)(H,36,37)/t20-,21-,22-,23-/m0/s1
InChIKeyLJKOGCHWGCTHIO-MLCQCVOFSA-N
XLogP2.20
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.72
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

methyl (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 175863661
1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 133124873
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18296473
1-[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19997794
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13454474
tert-butyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 131712875
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
1-[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18239979
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid (CID 175863649) is (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is CSCC[C@H](N[Se]C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LJKOGCHWGCTHIO-MLCQCVOFSA-N. The full InChI is InChI=1S/C29H44N4O7SSe/c1-18(2)23(27(38)42-32-20(14-16-41-6)25(35)33-15-10-13-22(33)26(36)37)31-24(34)21(17-19-11-8-7-9-12-19)30-28(39)40-29(3,4)5/h7-9,11-12,18,20-23,32H,10,13-17H2,1-6H3,(H,30,39)(H,31,34)(H,36,37)/t20-,21-,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 671.72 g/mol, XLogP of 2.20, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]selanylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175863649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).