methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate

C32H51N5O6S — CID 70072883

About methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate

methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate (PubChem CID 70072883) has the molecular formula C32H51N5O6S and a molecular weight of 633.86 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate.

Molecular Properties

• Compound Name: methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate
• PubChem CID: 70072883
• Molecular Formula: C32H51N5O6S
• Molecular Weight: 633.86 g/mol
• Exact Mass: 633.36
• IUPAC Name: methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate
• SMILES: COC(=O)CSCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N)CC1
• InChI: InChI=1S/C32H51N5O6S/c1-43-30(40)22-44-19-15-28(38)26(20-23-8-4-2-5-9-23)35-29(39)12-16-34-31(41)27(21-24-10-6-3-7-11-24)36-32(42)37-17-13-25(33)14-18-37/h3,6-7,10-11,23,25-28,38H,2,4-5,8-9,12-22,33H2,1H3,(H,34,41)(H,35,39)(H,36,42)/t26-,27-,28-/m0/s1
• InChIKey: KAJZQZSARVZNGT-KCHLEUMXSA-N
• XLogP: 2.35
• TPSA: 163.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.86
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate?

The IUPAC name of methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate (CID 70072883) is methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate.

What is the SMILES notation for methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate?

The canonical SMILES for methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate is COC(=O)CSCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N)CC1.

What is the InChIKey of methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate?

The InChIKey is KAJZQZSARVZNGT-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H51N5O6S/c1-43-30(40)22-44-19-15-28(38)26(20-23-8-4-2-5-9-23)35-29(39)12-16-34-31(41)27(21-24-10-6-3-7-11-24)36-32(42)37-17-13-25(33)14-18-37/h3,6-7,10-11,23,25-28,38H,2,4-5,8-9,12-22,33H2,1H3,(H,34,41)(H,35,39)(H,36,42)/t26-,27-,28-/m0/s1.

What are the key properties of methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate?

methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate has a molecular weight of 633.86 g/mol, XLogP of 2.35, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,4S)-4-[3-[[(2S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-5-cyclohexyl-3-hydroxypentyl]sulfanylacetate is sourced from PubChem (CID 70072883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).