ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane

C38H47N3O6S2 — CID 158788979

IUPACethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3ccccc3OC)CC2)c2ccccc21.S.S
InChIInChI=1S/C38H43N3O6.2H2S/c1-3-47-36(44)32-17-11-23-41(32)37(45)38(26-12-5-4-6-13-26)22-19-29(28-14-7-9-16-31(28)38)35(43)40-24-20-27(21-25-40)39-34(42)30-15-8-10-18-33(30)46-2;;/h4-10,12-16,18,27,29,32H,3,11,17,19-25H2,1-2H3,(H,39,42);2*1H2/t29-,32-,38+;;/m0../s1
InChIKeyISAOONQOFAJEGX-FERDHMDRSA-N
MW705.94 g/mol
LogP5.06
Rot. Bonds8

About ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane

ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane (PubChem CID 158788979) has the molecular formula C38H47N3O6S2 and a molecular weight of 705.94 g/mol. Its IUPAC name is ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane.

Molecular Properties

Compound Nameethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane
PubChem CID158788979
Molecular FormulaC38H47N3O6S2
Molecular Weight705.94 g/mol
Exact Mass705.29
IUPAC Nameethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane
SMILESCCOC(=O)[C@@H]1CCCN1C(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3ccccc3OC)CC2)c2ccccc21.S.S
InChIInChI=1S/C38H43N3O6.2H2S/c1-3-47-36(44)32-17-11-23-41(32)37(45)38(26-12-5-4-6-13-26)22-19-29(28-14-7-9-16-31(28)38)35(43)40-24-20-27(21-25-40)39-34(42)30-15-8-10-18-33(30)46-2;;/h4-10,12-16,18,27,29,32H,3,11,17,19-25H2,1-2H3,(H,39,42);2*1H2/t29-,32-,38+;;/m0../s1
InChIKeyISAOONQOFAJEGX-FERDHMDRSA-N
XLogP5.06
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.94
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane with MolForge

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Related Compounds

ethyl 1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]piperidine-2-carboxylate;sulfane
CID 159440459
tert-butyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate
CID 58025407
ethyl (1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025413
3-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]propanoic acid
CID 58025467
ethyl (2R)-6-(ethoxycarbonylamino)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]hexanoate
CID 58025380
methyl (1S,4R)-4-[4-[(2,3-dimethoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025260
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
(2S)-2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 58025569
methyl (1S,4R)-4-[4-[(5-hydroxy-2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 58025361
formaldehyde;2-[[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalen-1-yl]methylamino]acetic acid
CID 143659979
prop-2-enyl (4R)-4-[4-[(2-methoxypyridine-3-carbonyl)amino]azepane-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 67149540
prop-2-enyl (4R)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 89275045

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane?
The IUPAC name of ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane (CID 158788979) is ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane.
What is the SMILES notation for ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane?
The canonical SMILES for ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane is CCOC(=O)[C@@H]1CCCN1C(=O)[C@@]1(c2ccccc2)CC[C@H](C(=O)N2CCC(NC(=O)c3ccccc3OC)CC2)c2ccccc21.S.S.
What is the InChIKey of ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane?
The InChIKey is ISAOONQOFAJEGX-FERDHMDRSA-N. The full InChI is InChI=1S/C38H43N3O6.2H2S/c1-3-47-36(44)32-17-11-23-41(32)37(45)38(26-12-5-4-6-13-26)22-19-29(28-14-7-9-16-31(28)38)35(43)40-24-20-27(21-25-40)39-34(42)30-15-8-10-18-33(30)46-2;;/h4-10,12-16,18,27,29,32H,3,11,17,19-25H2,1-2H3,(H,39,42);2*1H2/t29-,32-,38+;;/m0../s1.
What are the key properties of ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane?
ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane has a molecular weight of 705.94 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(1R,4S)-4-[4-[(2-methoxybenzoyl)amino]piperidine-1-carbonyl]-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyl]pyrrolidine-2-carboxylate;sulfane is sourced from PubChem (CID 158788979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).