(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C38H66N6O6 — CID 163946174

About (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 163946174) has the molecular formula C38H66N6O6 and a molecular weight of 702.98 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 163946174
• Molecular Formula: C38H66N6O6
• Molecular Weight: 702.98 g/mol
• Exact Mass: 702.50
• IUPAC Name: (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)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](CN1CCCCC1=O)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC
• InChI: InChI=1S/C38H66N6O6/c1-9-11-17-27(31(46)34(48)39-10-2)40-33(47)30-26(25(3)4)19-23-44(30)35(49)32(38(8)20-14-12-15-21-38)42-36(50)41-28(37(5,6)7)24-43-22-16-13-18-29(43)45/h25-28,30,32H,9-24H2,1-8H3,(H,39,48)(H,40,47)(H2,41,42,50)/t26-,27?,28-,30+,32-/m1/s1
• InChIKey: RVGXKYAXTSRYBP-KGGDFDKMSA-N
• XLogP: 4.31
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.98
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 163946174) is (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)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-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)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](CN1CCCCC1=O)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is RVGXKYAXTSRYBP-KGGDFDKMSA-N. The full InChI is InChI=1S/C38H66N6O6/c1-9-11-17-27(31(46)34(48)39-10-2)40-33(47)30-26(25(3)4)19-23-44(30)35(49)32(38(8)20-14-12-15-21-38)42-36(50)41-28(37(5,6)7)24-43-22-16-13-18-29(43)45/h25-28,30,32H,9-24H2,1-8H3,(H,39,48)(H,40,47)(H2,41,42,50)/t26-,27?,28-,30+,32-/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 702.98 g/mol, XLogP of 4.31, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163946174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).