(2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide

C33H47N3O5S2 — CID 89242105

IUPAC(2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide
SMILESO=C(N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1)[C@H](CS)NCCOC1CCCCO1
InChIInChI=1S/C33H47N3O5S2/c37-32(35-21-25-14-16-28(17-15-25)41-27-11-5-2-6-12-27)30(24-43-23-26-9-3-1-4-10-26)36-33(38)29(22-42)34-18-20-40-31-13-7-8-19-39-31/h2,5-6,11-12,14-17,26,29-31,34,42H,1,3-4,7-10,13,18-24H2,(H,35,37)(H,36,38)/t29-,30-,31?/m0/s1
InChIKeyKUKVYVQFOYZVOE-XPZBDPFPSA-N
MW629.89 g/mol
LogP5.32
Rot. Bonds17

About (2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide

(2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide (PubChem CID 89242105) has the molecular formula C33H47N3O5S2 and a molecular weight of 629.89 g/mol. Its IUPAC name is (2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide
PubChem CID89242105
Molecular FormulaC33H47N3O5S2
Molecular Weight629.89 g/mol
Exact Mass629.30
IUPAC Name(2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide
SMILESO=C(N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1)[C@H](CS)NCCOC1CCCCO1
InChIInChI=1S/C33H47N3O5S2/c37-32(35-21-25-14-16-28(17-15-25)41-27-11-5-2-6-12-27)30(24-43-23-26-9-3-1-4-10-26)36-33(38)29(22-42)34-18-20-40-31-13-7-8-19-39-31/h2,5-6,11-12,14-17,26,29-31,34,42H,1,3-4,7-10,13,18-24H2,(H,35,37)(H,36,38)/t29-,30-,31?/m0/s1
InChIKeyKUKVYVQFOYZVOE-XPZBDPFPSA-N
XLogP5.32
TPSA97.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.89
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide?
The IUPAC name of (2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide (CID 89242105) is (2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide is O=C(N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1)[C@H](CS)NCCOC1CCCCO1.
What is the InChIKey of (2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide?
The InChIKey is KUKVYVQFOYZVOE-XPZBDPFPSA-N. The full InChI is InChI=1S/C33H47N3O5S2/c37-32(35-21-25-14-16-28(17-15-25)41-27-11-5-2-6-12-27)30(24-43-23-26-9-3-1-4-10-26)36-33(38)29(22-42)34-18-20-40-31-13-7-8-19-39-31/h2,5-6,11-12,14-17,26,29-31,34,42H,1,3-4,7-10,13,18-24H2,(H,35,37)(H,36,38)/t29-,30-,31?/m0/s1.
What are the key properties of (2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide?
(2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide has a molecular weight of 629.89 g/mol, XLogP of 5.32, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide is sourced from PubChem (CID 89242105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).