methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane

C40H52N4O7S2 — CID 159289892

About methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane

methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane (PubChem CID 159289892) has the molecular formula C40H52N4O7S2 and a molecular weight of 765.01 g/mol. Its IUPAC name is methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane.

Molecular Properties

• Compound Name: methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane
• PubChem CID: 159289892
• Molecular Formula: C40H52N4O7S2
• Molecular Weight: 765.01 g/mol
• Exact Mass: 764.33
• IUPAC Name: methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane
• SMILES: COC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3ccccc3OC)CC2)c2ccccc21.S.S
• InChI: InChI=1S/C40H48N4O7.2H2S/c1-27(45)41-24-12-11-18-34(38(48)51-3)43-39(49)40(28-13-5-4-6-14-28)23-20-31(30-15-7-9-17-33(30)40)37(47)44-25-21-29(22-26-44)42-36(46)32-16-8-10-19-35(32)50-2;;/h4-10,13-17,19,29,31,34H,11-12,18,20-26H2,1-3H3,(H,41,45)(H,42,46)(H,43,49);2*1H2/t31-,34-,40+;;/m0../s1
• InChIKey: KZZCECUBHYRAAQ-LXOFIKHJSA-N
• XLogP: 4.47
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.01
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane?

The IUPAC name of methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane (CID 159289892) is methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane.

What is the SMILES notation for methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane?

The canonical SMILES for methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane is COC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3ccccc3OC)CC2)c2ccccc21.S.S.

What is the InChIKey of methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane?

The InChIKey is KZZCECUBHYRAAQ-LXOFIKHJSA-N. The full InChI is InChI=1S/C40H48N4O7.2H2S/c1-27(45)41-24-12-11-18-34(38(48)51-3)43-39(49)40(28-13-5-4-6-14-28)23-20-31(30-15-7-9-17-33(30)40)37(47)44-25-21-29(22-26-44)42-36(46)32-16-8-10-19-35(32)50-2;;/h4-10,13-17,19,29,31,34H,11-12,18,20-26H2,1-3H3,(H,41,45)(H,42,46)(H,43,49);2*1H2/t31-,34-,40+;;/m0../s1.

What are the key properties of methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane?

methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane has a molecular weight of 765.01 g/mol, XLogP of 4.47, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-acetamido-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate;sulfane is sourced from PubChem (CID 159289892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).