(2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide

C42H55N5O4 — CID 69101193

About (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide

(2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide (PubChem CID 69101193) has the molecular formula C42H55N5O4 and a molecular weight of 693.93 g/mol. Its IUPAC name is (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide
• PubChem CID: 69101193
• Molecular Formula: C42H55N5O4
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.43
• IUPAC Name: (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide
• SMILES: NC(=O)CC[C@H](NC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(N)CC(=O)C[C@H]1CCCN(CC2CCCCC2)C1
• InChI: InChI=1S/C42H55N5O4/c43-38(27-36(48)26-32-16-13-25-47(30-32)29-31-14-5-1-6-15-31)46-41(51)37(23-24-39(44)49)45-40(50)28-42(33-17-7-2-8-18-33,34-19-9-3-10-20-34)35-21-11-4-12-22-35/h2-4,7-12,17-22,31-32,37-38H,1,5-6,13-16,23-30,43H2,(H2,44,49)(H,45,50)(H,46,51)/t32-,37+,38?/m1/s1
• InChIKey: ZMSIXNACBYMKKN-LEMJSLAUSA-N
• XLogP: 5.20
• TPSA: 147.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide?

The IUPAC name of (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide (CID 69101193) is (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide.

What is the SMILES notation for (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide?

The canonical SMILES for (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide is NC(=O)CC[C@H](NC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(N)CC(=O)C[C@H]1CCCN(CC2CCCCC2)C1.

What is the InChIKey of (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide?

The InChIKey is ZMSIXNACBYMKKN-LEMJSLAUSA-N. The full InChI is InChI=1S/C42H55N5O4/c43-38(27-36(48)26-32-16-13-25-47(30-32)29-31-14-5-1-6-15-31)46-41(51)37(23-24-39(44)49)45-40(50)28-42(33-17-7-2-8-18-33,34-19-9-3-10-20-34)35-21-11-4-12-22-35/h2-4,7-12,17-22,31-32,37-38H,1,5-6,13-16,23-30,43H2,(H2,44,49)(H,45,50)(H,46,51)/t32-,37+,38?/m1/s1.

What are the key properties of (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide?

(2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide has a molecular weight of 693.93 g/mol, XLogP of 5.20, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-amino-4-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-3-oxobutyl]-2-(3,3,3-triphenylpropanoylamino)pentanediamide is sourced from PubChem (CID 69101193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).