N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

C20H36N6O5S2 — CID 3680716

IUPACN-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCSCC(=O)NCCCC(NC(=O)C1C(NC(=O)NC(C)C)CCN1C(=O)CSC)C(N)=O
InChIInChI=1S/C20H36N6O5S2/c1-12(2)23-20(31)25-13-7-9-26(16(28)11-33-4)17(13)19(30)24-14(18(21)29)6-5-8-22-15(27)10-32-3/h12-14,17H,5-11H2,1-4H3,(H2,21,29)(H,22,27)(H,24,30)(H2,23,25,31)
InChIKeyKQSLBZNUNVXYID-UHFFFAOYSA-N
MW504.68 g/mol
LogP-0.74
Rot. Bonds13

About N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide

N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 3680716) has the molecular formula C20H36N6O5S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
PubChem CID3680716
Molecular FormulaC20H36N6O5S2
Molecular Weight504.68 g/mol
Exact Mass504.22
IUPAC NameN-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
SMILESCSCC(=O)NCCCC(NC(=O)C1C(NC(=O)NC(C)C)CCN1C(=O)CSC)C(N)=O
InChIInChI=1S/C20H36N6O5S2/c1-12(2)23-20(31)25-13-7-9-26(16(28)11-33-4)17(13)19(30)24-14(18(21)29)6-5-8-22-15(27)10-32-3/h12-14,17H,5-11H2,1-4H3,(H2,21,29)(H,22,27)(H,24,30)(H2,23,25,31)
InChIKeyKQSLBZNUNVXYID-UHFFFAOYSA-N
XLogP-0.74
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 5-0.74
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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Related Compounds

Ac-Cys(1)-Met-Pro-Arg-Gly-Cys(1)-NH2
CID 70684745
Ac-Met-Pro-Cys-Gly-NH2
CID 155552601
(2S,4S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-4-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 7049386
(2S,4S)-N-(2-amino-2-oxoethyl)-4-(cyclohexylcarbamoylamino)-N-methyl-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 7049388
(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxamide
CID 7128069
(2R)-1-[(2S,3S)-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 11865810
(2R)-1-[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 11865812
(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11865816
(2S,3S)-N-[(2S)-1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11882088
N-[1-(2-tert-butylsulfanylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-1-[2-[[3,3-dimethyl-1-[methyl(methylsulfanyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143012195
H-Met-Val-Pro-DL-Ala-SEt
CID 59475651
H-Cys(1)-Gly-Ala-Ala-D-Pro-Ala-Ala-Ala-Gly-Cys(1)-NH2
CID 60001500

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide (CID 3680716) is N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is CSCC(=O)NCCCC(NC(=O)C1C(NC(=O)NC(C)C)CCN1C(=O)CSC)C(N)=O.
What is the InChIKey of N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
The InChIKey is KQSLBZNUNVXYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O5S2/c1-12(2)23-20(31)25-13-7-9-26(16(28)11-33-4)17(13)19(30)24-14(18(21)29)6-5-8-22-15(27)10-32-3/h12-14,17H,5-11H2,1-4H3,(H2,21,29)(H,22,27)(H,24,30)(H2,23,25,31).
What are the key properties of N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide?
N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 504.68 g/mol, XLogP of -0.74, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(propan-2-ylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3680716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).