[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate

C38H64N6O7 — CID 163945674

About [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate

[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate (PubChem CID 163945674) has the molecular formula C38H64N6O7 and a molecular weight of 716.97 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate
• PubChem CID: 163945674
• Molecular Formula: C38H64N6O7
• Molecular Weight: 716.97 g/mol
• Exact Mass: 716.48
• IUPAC Name: [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate
• SMILES: C#CCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NC(C)C)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCCC
• InChI: InChI=1S/C38H64N6O7/c1-11-13-17-27(30(45)33(47)39-21-12-2)41-32(46)29-26(24(3)4)18-22-44(29)34(48)31(38(10)19-15-14-16-20-38)43-35(49)42-28(37(7,8)9)23-51-36(50)40-25(5)6/h1,24-29,31H,12-23H2,2-10H3,(H,39,47)(H,40,50)(H,41,46)(H2,42,43,49)/t26-,27?,28-,29+,31-/m1/s1
• InChIKey: RUWCDEAHEYBBGR-LXDJISJUSA-N
• XLogP: 4.04
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.97
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

The IUPAC name of [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate (CID 163945674) is [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

The canonical SMILES for [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate is C#CCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NC(C)C)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCCC.

What is the InChIKey of [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

The InChIKey is RUWCDEAHEYBBGR-LXDJISJUSA-N. The full InChI is InChI=1S/C38H64N6O7/c1-11-13-17-27(30(45)33(47)39-21-12-2)41-32(46)29-26(24(3)4)18-22-44(29)34(48)31(38(10)19-15-14-16-20-38)43-35(49)42-28(37(7,8)9)23-51-36(50)40-25(5)6/h1,24-29,31H,12-23H2,2-10H3,(H,39,47)(H,40,50)(H,41,46)(H2,42,43,49)/t26-,27?,28-,29+,31-/m1/s1.

What are the key properties of [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate?

[(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate has a molecular weight of 716.97 g/mol, XLogP of 4.04, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S)-2-[(2S,3R)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 163945674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).