(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

C24H36N6O5S3 — CID 7128073

IUPAC(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSCC(=O)NCCC[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CSC)C(N)=O
InChIInChI=1S/C24H36N6O5S3/c1-36-13-19(31)26-10-5-8-18(22(25)33)28-23(34)21-17(9-11-30(21)20(32)14-37-2)29-24(35)27-15-6-4-7-16(12-15)38-3/h4,6-7,12,17-18,21H,5,8-11,13-14H2,1-3H3,(H2,25,33)(H,26,31)(H,28,34)(H2,27,29,35)/t17-,18-,21-/m0/s1
InChIKeyFRJFBZYAMQLAFQ-WFXMLNOXSA-N
MW584.79 g/mol
LogP1.09
Rot. Bonds14

About (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (PubChem CID 7128073) has the molecular formula C24H36N6O5S3 and a molecular weight of 584.79 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
PubChem CID7128073
Molecular FormulaC24H36N6O5S3
Molecular Weight584.79 g/mol
Exact Mass584.19
IUPAC Name(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
SMILESCSCC(=O)NCCC[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CSC)C(N)=O
InChIInChI=1S/C24H36N6O5S3/c1-36-13-19(31)26-10-5-8-18(22(25)33)28-23(34)21-17(9-11-30(21)20(32)14-37-2)29-24(35)27-15-6-4-7-16(12-15)38-3/h4,6-7,12,17-18,21H,5,8-11,13-14H2,1-3H3,(H2,25,33)(H,26,31)(H,28,34)(H2,27,29,35)/t17-,18-,21-/m0/s1
InChIKeyFRJFBZYAMQLAFQ-WFXMLNOXSA-N
XLogP1.09
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.79
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (CID 7128073) is (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is CSCC(=O)NCCC[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)Nc2cccc(SC)c2)CCN1C(=O)CSC)C(N)=O.
What is the InChIKey of (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
The InChIKey is FRJFBZYAMQLAFQ-WFXMLNOXSA-N. The full InChI is InChI=1S/C24H36N6O5S3/c1-36-13-19(31)26-10-5-8-18(22(25)33)28-23(34)21-17(9-11-30(21)20(32)14-37-2)29-24(35)27-15-6-4-7-16(12-15)38-3/h4,6-7,12,17-18,21H,5,8-11,13-14H2,1-3H3,(H2,25,33)(H,26,31)(H,28,34)(H2,27,29,35)/t17-,18-,21-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?
(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide has a molecular weight of 584.79 g/mol, XLogP of 1.09, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 7128073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).