(2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C45H69N7O8S2 — CID 163681142

About (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163681142) has the molecular formula C45H69N7O8S2 and a molecular weight of 900.22 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163681142
• Molecular Formula: C45H69N7O8S2
• Molecular Weight: 900.22 g/mol
• Exact Mass: 899.46
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C(C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cc(CN(C)C(=O)c2ccccc2)cs1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C45H69N7O8S2/c1-13-15-21-33(37(53)40(55)46-23-14-2)47-39(54)36-32(29(3)4)22-24-52(36)42(57)38(45(8,9)10)49-43(58)48-34(44(5,6)7)27-51(12)62(59,60)35-25-30(28-61-35)26-50(11)41(56)31-19-17-16-18-20-31/h14,16-20,25,28-29,32-34,36,38H,2,13,15,21-24,26-27H2,1,3-12H3,(H,46,55)(H,47,54)(H2,48,49,58)/t32?,33?,34-,36+,38-/m1/s1
• InChIKey: JKXXOZHMUANNLA-OCHMOCCTSA-N
• XLogP: 5.19
• TPSA: 194.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.22
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163681142) is (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1C(C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1cc(CN(C)C(=O)c2ccccc2)cs1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is JKXXOZHMUANNLA-OCHMOCCTSA-N. The full InChI is InChI=1S/C45H69N7O8S2/c1-13-15-21-33(37(53)40(55)46-23-14-2)47-39(54)36-32(29(3)4)22-24-52(36)42(57)38(45(8,9)10)49-43(58)48-34(44(5,6)7)27-51(12)62(59,60)35-25-30(28-61-35)26-50(11)41(56)31-19-17-16-18-20-31/h14,16-20,25,28-29,32-34,36,38H,2,13,15,21-24,26-27H2,1,3-12H3,(H,46,55)(H,47,54)(H2,48,49,58)/t32?,33?,34-,36+,38-/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 900.22 g/mol, XLogP of 5.19, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-1-[[4-[[benzoyl(methyl)amino]methyl]thiophen-2-yl]sulfonyl-methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163681142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).