(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

C34H61N7O7S — CID 70321964

About (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 70321964) has the molecular formula C34H61N7O7S and a molecular weight of 711.97 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 70321964
• Molecular Formula: C34H61N7O7S
• Molecular Weight: 711.97 g/mol
• Exact Mass: 711.44
• IUPAC Name: (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C34H61N7O7S/c1-12-15-24(27(42)30(44)35-16-13-2)36-29(43)25-19-23(22(3)4)20-41(25)31(45)28(34(8,9)10)38-32(46)37-26(33(5,6)7)21-40-18-14-17-39(11)49(40,47)48/h13,22-26,28H,2,12,14-21H2,1,3-11H3,(H,35,44)(H,36,43)(H2,37,38,46)/t23-,24?,25+,26-,28-/m1/s1
• InChIKey: DTPHCQPRGANQSG-HVRWQOFHSA-N
• XLogP: 2.03
• TPSA: 177.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.97
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 70321964) is (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is DTPHCQPRGANQSG-HVRWQOFHSA-N. The full InChI is InChI=1S/C34H61N7O7S/c1-12-15-24(27(42)30(44)35-16-13-2)36-29(43)25-19-23(22(3)4)20-41(25)31(45)28(34(8,9)10)38-32(46)37-26(33(5,6)7)21-40-18-14-17-39(11)49(40,47)48/h13,22-26,28H,2,12,14-21H2,1,3-11H3,(H,35,44)(H,36,43)(H2,37,38,46)/t23-,24?,25+,26-,28-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 711.97 g/mol, XLogP of 2.03, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70321964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).