(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C35H62N6O7S — CID 143315625

About (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143315625) has the molecular formula C35H62N6O7S and a molecular weight of 710.98 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143315625
• Molecular Formula: C35H62N6O7S
• Molecular Weight: 710.98 g/mol
• Exact Mass: 710.44
• IUPAC Name: (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CCCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC
• InChI: InChI=1S/C35H62N6O7S/c1-8-10-17-26(30(42)32(44)36-9-2)37-31(43)29-25(23(3)4)18-20-41(29)33(45)28(24-15-12-11-13-16-24)39-34(46)38-27(35(5,6)7)22-40-19-14-21-49(40,47)48/h23-29H,8-22H2,1-7H3,(H,36,44)(H,37,43)(H2,38,39,46)/t25-,26?,27-,28+,29+/m1/s1
• InChIKey: BTBYTJUWBYTLOX-GRIBUZNISA-N
• XLogP: 2.94
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.98
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143315625) is (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is CCCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC.

What is the InChIKey of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is BTBYTJUWBYTLOX-GRIBUZNISA-N. The full InChI is InChI=1S/C35H62N6O7S/c1-8-10-17-26(30(42)32(44)36-9-2)37-31(43)29-25(23(3)4)18-20-41(29)33(45)28(24-15-12-11-13-16-24)39-34(46)38-27(35(5,6)7)22-40-19-14-21-49(40,47)48/h23-29H,8-22H2,1-7H3,(H,36,44)(H,37,43)(H2,38,39,46)/t25-,26?,27-,28+,29+/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 710.98 g/mol, XLogP of 2.94, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143315625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).