(4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide

C35H45N3O6 — CID 137482990

IUPAC(4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide
SMILESCOc1ccc(CC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CCC(=O)NCCc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C35H45N3O6/c1-24(2)34(38-33(41)23-27-15-17-30(43-3)31(22-27)44-4)35(42)37-28(21-26-13-9-6-10-14-26)29(39)16-18-32(40)36-20-19-25-11-7-5-8-12-25/h5-15,17,22,24,28-29,34,39H,16,18-21,23H2,1-4H3,(H,36,40)(H,37,42)(H,38,41)/t28-,29-,34?/m0/s1
InChIKeyAVTQWOWAUGDVNN-DQEQZOJSSA-N
MW603.76 g/mol
LogP3.61
Rot. Bonds17

About (4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide

(4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide (PubChem CID 137482990) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is (4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide.

Molecular Properties

Compound Name(4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide
PubChem CID137482990
Molecular FormulaC35H45N3O6
Molecular Weight603.76 g/mol
Exact Mass603.33
IUPAC Name(4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide
SMILESCOc1ccc(CC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CCC(=O)NCCc2ccccc2)C(C)C)cc1OC
InChIInChI=1S/C35H45N3O6/c1-24(2)34(38-33(41)23-27-15-17-30(43-3)31(22-27)44-4)35(42)37-28(21-26-13-9-6-10-14-26)29(39)16-18-32(40)36-20-19-25-11-7-5-8-12-25/h5-15,17,22,24,28-29,34,39H,16,18-21,23H2,1-4H3,(H,36,40)(H,37,42)(H,38,41)/t28-,29-,34?/m0/s1
InChIKeyAVTQWOWAUGDVNN-DQEQZOJSSA-N
XLogP3.61
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide with MolForge

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Related Compounds

(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenyl-N-(2-phenylethyl)hexanamide
CID 86582484
4-hydroxy-5-[[2-[[2-(3-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175345501
(4S,5S)-4-hydroxy-5-[[(2S)-2-[[2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetyl]amino]-3-methylbutanoyl]amino]-6-phenylhexanoic acid
CID 151502801
(4S,5S)-4-hydroxy-5-[[3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175064569
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-[(2-oxo-3-phenylpropanoyl)amino]butanamide
CID 10895204
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 46936917
(4S,5S)-4-hydroxy-5-[[3-methyl-2-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]butanoyl]amino]-6-phenylhexanoic acid;2-phenylacetamide
CID 175066846
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 7301185
(2S)-2-[[(2S,3S)-2-[[3-hydroxy-4-[[(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 118293222
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 133236497
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213633

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide?
The IUPAC name of (4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide (CID 137482990) is (4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide.
What is the SMILES notation for (4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide?
The canonical SMILES for (4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide is COc1ccc(CC(=O)NC(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CCC(=O)NCCc2ccccc2)C(C)C)cc1OC.
What is the InChIKey of (4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide?
The InChIKey is AVTQWOWAUGDVNN-DQEQZOJSSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-24(2)34(38-33(41)23-27-15-17-30(43-3)31(22-27)44-4)35(42)37-28(21-26-13-9-6-10-14-26)29(39)16-18-32(40)36-20-19-25-11-7-5-8-12-25/h5-15,17,22,24,28-29,34,39H,16,18-21,23H2,1-4H3,(H,36,40)(H,37,42)(H,38,41)/t28-,29-,34?/m0/s1.
What are the key properties of (4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide?
(4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide has a molecular weight of 603.76 g/mol, XLogP of 3.61, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenyl-N-(2-phenylethyl)hexanamide is sourced from PubChem (CID 137482990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).