3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide

C28H42N2O3S — CID 68608672

IUPAC3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide
SMILESCCCC(CCC)SCCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C28H42N2O3S/c1-4-10-25(11-5-2)34-17-16-28(32)30-26(19-22-12-7-6-8-13-22)27(31)21-29-20-23-14-9-15-24(18-23)33-3/h6-9,12-15,18,25-27,29,31H,4-5,10-11,16-17,19-21H2,1-3H3,(H,30,32)/t26-,27-/m0/s1
InChIKeyDGHVCLVLZUPIDM-SVBPBHIXSA-N
MW486.72 g/mol
LogP4.97
Rot. Bonds17

About 3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide

3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide (PubChem CID 68608672) has the molecular formula C28H42N2O3S and a molecular weight of 486.72 g/mol. Its IUPAC name is 3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide
PubChem CID68608672
Molecular FormulaC28H42N2O3S
Molecular Weight486.72 g/mol
Exact Mass486.29
IUPAC Name3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide
SMILESCCCC(CCC)SCCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(OC)c1
InChIInChI=1S/C28H42N2O3S/c1-4-10-25(11-5-2)34-17-16-28(32)30-26(19-22-12-7-6-8-13-22)27(31)21-29-20-23-14-9-15-24(18-23)33-3/h6-9,12-15,18,25-27,29,31H,4-5,10-11,16-17,19-21H2,1-3H3,(H,30,32)/t26-,27-/m0/s1
InChIKeyDGHVCLVLZUPIDM-SVBPBHIXSA-N
XLogP4.97
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.72
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
CID 21087085
[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-yl] 3-heptan-4-ylsulfanylpropanoate;hydrochloride
CID 69321148
3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
CID 21085813
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
2-[[amino(phenyl)methylidene]amino]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 68609883
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide
CID 139979453
2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoylamino]benzoic acid
CID 68607462

Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide?
The IUPAC name of 3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide (CID 68608672) is 3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide.
What is the SMILES notation for 3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide?
The canonical SMILES for 3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide is CCCC(CCC)SCCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCc1cccc(OC)c1.
What is the InChIKey of 3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide?
The InChIKey is DGHVCLVLZUPIDM-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H42N2O3S/c1-4-10-25(11-5-2)34-17-16-28(32)30-26(19-22-12-7-6-8-13-22)27(31)21-29-20-23-14-9-15-24(18-23)33-3/h6-9,12-15,18,25-27,29,31H,4-5,10-11,16-17,19-21H2,1-3H3,(H,30,32)/t26-,27-/m0/s1.
What are the key properties of 3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide?
3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide has a molecular weight of 486.72 g/mol, XLogP of 4.97, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 68608672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).