(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide

C29H49N7O6S — CID 143353084

About (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide (PubChem CID 143353084) has the molecular formula C29H49N7O6S and a molecular weight of 623.82 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide
• PubChem CID: 143353084
• Molecular Formula: C29H49N7O6S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.35
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(S)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H49N7O6S/c1-9-13-30-23(39)20(37)24(43)33-22(38)18-12-10-16-36(18)25(40)21(29(5,6)7)32-26(41)31-19(28(2,3)4)17-35-15-11-14-34(8)27(35)42/h9,18-19,21,24,43H,1,10-17H2,2-8H3,(H,30,39)(H,33,38)(H2,31,32,41)/t18-,19+,21+,24?/m0/s1
• InChIKey: GFOVSVPAYGSJFC-OTLKBPSASA-N
• XLogP: 1.11
• TPSA: 160.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide (CID 143353084) is (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(S)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide?

The InChIKey is GFOVSVPAYGSJFC-OTLKBPSASA-N. The full InChI is InChI=1S/C29H49N7O6S/c1-9-13-30-23(39)20(37)24(43)33-22(38)18-12-10-16-36(18)25(40)21(29(5,6)7)32-26(41)31-19(28(2,3)4)17-35-15-11-14-34(8)27(35)42/h9,18-19,21,24,43H,1,10-17H2,2-8H3,(H,30,39)(H,33,38)(H2,31,32,41)/t18-,19+,21+,24?/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide has a molecular weight of 623.82 g/mol, XLogP of 1.11, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(3-methyl-2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2,3-dioxo-3-(prop-2-enylamino)-1-sulfanylpropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143353084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).