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

C20H34N6O5S2 — CID 3725858

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

N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (PubChem CID 3725858) has the molecular formula C20H34N6O5S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
• PubChem CID: 3725858
• Molecular Formula: C20H34N6O5S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.20
• IUPAC Name: N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)NC1CCN(C(=O)CSC)C1C(=O)NC(CCCNC(=O)CSC)C(N)=O
• InChI: InChI=1S/C20H34N6O5S2/c1-4-8-23-20(31)25-13-7-10-26(16(28)12-33-3)17(13)19(30)24-14(18(21)29)6-5-9-22-15(27)11-32-2/h4,13-14,17H,1,5-12H2,2-3H3,(H2,21,29)(H,22,27)(H,24,30)(H2,23,25,31)
• InChIKey: YKIAJGXGVKFADR-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 162.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide (CID 3725858) is N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is C=CCNC(=O)NC1CCN(C(=O)CSC)C1C(=O)NC(CCCNC(=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-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?

The InChIKey is YKIAJGXGVKFADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O5S2/c1-4-8-23-20(31)25-13-7-10-26(16(28)12-33-3)17(13)19(30)24-14(18(21)29)6-5-9-22-15(27)11-32-2/h4,13-14,17H,1,5-12H2,2-3H3,(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-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide?

N-[1-amino-5-[(2-methylsulfanylacetyl)amino]-1-oxopentan-2-yl]-1-(2-methylsulfanylacetyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide has a molecular weight of 502.66 g/mol, XLogP of -0.97, 14 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-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3725858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).