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

C23H40N6O5S2 — CID 7128069

IUPAC(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCSCC(=O)NCCC[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)CSC)C(N)=O
InChIInChI=1S/C23H40N6O5S2/c1-35-13-18(30)25-11-6-9-17(21(24)32)27-22(33)20-16(10-12-29(20)19(31)14-36-2)28-23(34)26-15-7-4-3-5-8-15/h15-17,20H,3-14H2,1-2H3,(H2,24,32)(H,25,30)(H,27,33)(H2,26,28,34)/t16-,17-,20-/m0/s1
InChIKeyURSNGPKGTZVVAJ-ZWOKBUDYSA-N
MW544.74 g/mol
LogP0.18
Rot. Bonds13

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

(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (PubChem CID 7128069) has the molecular formula C23H40N6O5S2 and a molecular weight of 544.74 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
PubChem CID7128069
Molecular FormulaC23H40N6O5S2
Molecular Weight544.74 g/mol
Exact Mass544.25
IUPAC Name(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
SMILESCSCC(=O)NCCC[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(=O)CSC)C(N)=O
InChIInChI=1S/C23H40N6O5S2/c1-35-13-18(30)25-11-6-9-17(21(24)32)27-22(33)20-16(10-12-29(20)19(31)14-36-2)28-23(34)26-15-7-4-3-5-8-15/h15-17,20H,3-14H2,1-2H3,(H2,24,32)(H,25,30)(H,27,33)(H2,26,28,34)/t16-,17-,20-/m0/s1
InChIKeyURSNGPKGTZVVAJ-ZWOKBUDYSA-N
XLogP0.18
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide (CID 7128069) is (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is CSCC(=O)NCCC[C@H](NC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)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]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is URSNGPKGTZVVAJ-ZWOKBUDYSA-N. The full InChI is InChI=1S/C23H40N6O5S2/c1-35-13-18(30)25-11-6-9-17(21(24)32)27-22(33)20-16(10-12-29(20)19(31)14-36-2)28-23(34)26-15-7-4-3-5-8-15/h15-17,20H,3-14H2,1-2H3,(H2,24,32)(H,25,30)(H,27,33)(H2,26,28,34)/t16-,17-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide?
(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 544.74 g/mol, XLogP of 0.18, 13 rotatable bonds, 5 hydrogen bond donors, and 7 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]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7128069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).