(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C37H55N5O6 — CID 143355241

About (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143355241) has the molecular formula C37H55N5O6 and a molecular weight of 665.88 g/mol. Its IUPAC name is (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143355241
• Molecular Formula: C37H55N5O6
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.42
• IUPAC Name: (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(Cc3cccc(O)c3)CCCCC2)C2CCCCC2)C1
• InChI: InChI=1S/C37H55N5O6/c1-23(2)27-20-30(34(46)39-29(19-24-14-15-24)32(44)33(38)45)42(22-27)35(47)31(26-11-5-3-6-12-26)40-36(48)41-37(16-7-4-8-17-37)21-25-10-9-13-28(43)18-25/h9-10,13,18,23-24,26-27,29-31,43H,3-8,11-12,14-17,19-22H2,1-2H3,(H2,38,45)(H,39,46)(H2,40,41,48)/t27-,29?,30+,31+/m1/s1
• InChIKey: XFIFAMWBZHJVEI-HCTKOXKRSA-N
• XLogP: 4.10
• TPSA: 170.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	5
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,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143355241) is (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)NC2(Cc3cccc(O)c3)CCCCC2)C2CCCCC2)C1.

What is the InChIKey of (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is XFIFAMWBZHJVEI-HCTKOXKRSA-N. The full InChI is InChI=1S/C37H55N5O6/c1-23(2)27-20-30(34(46)39-29(19-24-14-15-24)32(44)33(38)45)42(22-27)35(47)31(26-11-5-3-6-12-26)40-36(48)41-37(16-7-4-8-17-37)21-25-10-9-13-28(43)18-25/h9-10,13,18,23-24,26-27,29-31,43H,3-8,11-12,14-17,19-22H2,1-2H3,(H2,38,45)(H,39,46)(H2,40,41,48)/t27-,29?,30+,31+/m1/s1.

What are the key properties of (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 665.88 g/mol, XLogP of 4.10, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-cyclohexyl-2-[[1-[(3-hydroxyphenyl)methyl]cyclohexyl]carbamoylamino]acetyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143355241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).