(2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C39H63N5O6 — CID 148509523

About (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 148509523) has the molecular formula C39H63N5O6 and a molecular weight of 697.96 g/mol. Its IUPAC name is (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 148509523
• Molecular Formula: C39H63N5O6
• Molecular Weight: 697.96 g/mol
• Exact Mass: 697.48
• IUPAC Name: (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C#CCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(COC(C)(C)C)CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C39H63N5O6/c1-9-11-18-29(31(45)34(47)40-24-10-2)41-33(46)30-28(27(3)4)19-25-44(30)35(48)32(38(8)20-14-12-15-21-38)42-36(49)43-39(22-16-13-17-23-39)26-50-37(5,6)7/h1,10,27-30,32H,2,11-26H2,3-8H3,(H,40,47)(H,41,46)(H2,42,43,49)/t28-,29?,30+,32-/m1/s1
• InChIKey: MMFMKPUERARIKP-KVAACRADSA-N
• XLogP: 4.79
• TPSA: 145.94 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	697.96
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 148509523) is (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(COC(C)(C)C)CCCCC1)C1(C)CCCCC1)C(=O)C(=O)NCC=C.

What is the InChIKey of (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is MMFMKPUERARIKP-KVAACRADSA-N. The full InChI is InChI=1S/C39H63N5O6/c1-9-11-18-29(31(45)34(47)40-24-10-2)41-33(46)30-28(27(3)4)19-25-44(30)35(48)32(38(8)20-14-12-15-21-38)42-36(49)43-39(22-16-13-17-23-39)26-50-37(5,6)7/h1,10,27-30,32H,2,11-26H2,3-8H3,(H,40,47)(H,41,46)(H2,42,43,49)/t28-,29?,30+,32-/m1/s1.

What are the key properties of (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 697.96 g/mol, XLogP of 4.79, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[(2S)-2-(1-methylcyclohexyl)-2-[[1-[(2-methylpropan-2-yl)oxymethyl]cyclohexyl]carbamoylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 148509523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).