methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C30H36N2O5 — CID 10696878

IUPACmethyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C30H36N2O5/c1-21(2)19-26(30(35)37-4)31-29(34)28(33)27(23-11-7-5-8-12-23)32(24-13-9-6-10-14-24)20-22-15-17-25(36-3)18-16-22/h5-18,21,26-28,33H,19-20H2,1-4H3,(H,31,34)/t26-,27-,28-/m0/s1
InChIKeyKSKHNQQFBMDKKD-KCHLEUMXSA-N
MW504.63 g/mol
LogP4.51
Rot. Bonds12

About methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 10696878) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID10696878
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Namemethyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C30H36N2O5/c1-21(2)19-26(30(35)37-4)31-29(34)28(33)27(23-11-7-5-8-12-23)32(24-13-9-6-10-14-24)20-22-15-17-25(36-3)18-16-22/h5-18,21,26-28,33H,19-20H2,1-4H3,(H,31,34)/t26-,27-,28-/m0/s1
InChIKeyKSKHNQQFBMDKKD-KCHLEUMXSA-N
XLogP4.51
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-N-benzyl-3-(N-benzyl-4-methoxyanilino)-2-hydroxy-3-phenylpropanamide
CID 102091035
methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]-4-methylpentanoate
CID 14178708
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
methyl (2S)-2-[[(2R)-2-[[ethyl(phenyl)carbamoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 92525609
methyl 2-[(2-cyano-2-phenylacetyl)amino]-4-methylpentanoate
CID 62877206
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
(2R)-2-[[2-[(4-methoxybenzoyl)amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
CID 119364694
methyl (2R,4S)-4-(4-methoxyphenyl)-2-methyl-4-(N-phenylanilino)butanoate
CID 134852762

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 10696878) is methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is KSKHNQQFBMDKKD-KCHLEUMXSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-21(2)19-26(30(35)37-4)31-29(34)28(33)27(23-11-7-5-8-12-23)32(24-13-9-6-10-14-24)20-22-15-17-25(36-3)18-16-22/h5-18,21,26-28,33H,19-20H2,1-4H3,(H,31,34)/t26-,27-,28-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 504.63 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S,3S)-2-hydroxy-3-[N-[(4-methoxyphenyl)methyl]anilino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10696878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).