(3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide

C35H50F3N7O8 — CID 143357008

About (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide

(3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide (PubChem CID 143357008) has the molecular formula C35H50F3N7O8 and a molecular weight of 753.82 g/mol. Its IUPAC name is (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide
• PubChem CID: 143357008
• Molecular Formula: C35H50F3N7O8
• Molecular Weight: 753.82 g/mol
• Exact Mass: 753.37
• IUPAC Name: (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)NC(C(=O)N1CC[C@H](CC(C)O)C1C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)N)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C35H50F3N7O8/c1-20(46)18-24-15-17-45(34(53)28(41-21(2)47)23-12-8-5-9-13-23)29(24)31(50)42-25(14-16-35(36,37)38)30(49)32(51)40-19-26(48)43-27(33(52)44(3)39)22-10-6-4-7-11-22/h4,6-7,10-11,20,23-25,27-29,46H,5,8-9,12-19,39H2,1-3H3,(H,40,51)(H,41,47)(H,42,50)(H,43,48)/t20?,24-,25?,27?,28?,29?/m1/s1
• InChIKey: AZEKKLKYMFAXNO-GBUPAUQWSA-N
• XLogP: 0.76
• TPSA: 220.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.82
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide?

The IUPAC name of (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide (CID 143357008) is (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide is CC(=O)NC(C(=O)N1CC[C@H](CC(C)O)C1C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)N)c1ccccc1)C1CCCCC1.

What is the InChIKey of (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide?

The InChIKey is AZEKKLKYMFAXNO-GBUPAUQWSA-N. The full InChI is InChI=1S/C35H50F3N7O8/c1-20(46)18-24-15-17-45(34(53)28(41-21(2)47)23-12-8-5-9-13-23)29(24)31(50)42-25(14-16-35(36,37)38)30(49)32(51)40-19-26(48)43-27(33(52)44(3)39)22-10-6-4-7-11-22/h4,6-7,10-11,20,23-25,27-29,46H,5,8-9,12-19,39H2,1-3H3,(H,40,51)(H,41,47)(H,42,50)(H,43,48)/t20?,24-,25?,27?,28?,29?/m1/s1.

What are the key properties of (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide?

(3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide has a molecular weight of 753.82 g/mol, XLogP of 0.76, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(2-acetamido-2-cyclohexylacetyl)-N-[1-[[2-[[2-[amino(methyl)amino]-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-6,6,6-trifluoro-1,2-dioxohexan-3-yl]-3-(2-hydroxypropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143357008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).