[3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate

C32H35N3O7 — CID 643626

IUPAC[3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(C)cccc1C
InChIInChI=1S/C32H35N3O7/c1-20-8-7-9-21(2)29(20)32(41)42-19-26(38)18-33-30(39)27(16-23-10-5-4-6-11-23)35-31(40)28(34-22(3)36)17-24-12-14-25(37)15-13-24/h4-15,27-28,37H,16-19H2,1-3H3,(H,33,39)(H,34,36)(H,35,40)/t27-,28-/m0/s1
InChIKeyJEVSEWLAYFRUAI-NSOVKSMOSA-N
MW573.65 g/mol
LogP2.33
Rot. Bonds13

About [3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate

[3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate (PubChem CID 643626) has the molecular formula C32H35N3O7 and a molecular weight of 573.65 g/mol. Its IUPAC name is [3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate
PubChem CID643626
Molecular FormulaC32H35N3O7
Molecular Weight573.65 g/mol
Exact Mass573.25
IUPAC Name[3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(C)cccc1C
InChIInChI=1S/C32H35N3O7/c1-20-8-7-9-21(2)29(20)32(41)42-19-26(38)18-33-30(39)27(16-23-10-5-4-6-11-23)35-31(40)28(34-22(3)36)17-24-12-14-25(37)15-13-24/h4-15,27-28,37H,16-19H2,1-3H3,(H,33,39)(H,34,36)(H,35,40)/t27-,28-/m0/s1
InChIKeyJEVSEWLAYFRUAI-NSOVKSMOSA-N
XLogP2.33
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate?
The IUPAC name of [3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate (CID 643626) is [3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate?
The canonical SMILES for [3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)COC(=O)c1c(C)cccc1C.
What is the InChIKey of [3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate?
The InChIKey is JEVSEWLAYFRUAI-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H35N3O7/c1-20-8-7-9-21(2)29(20)32(41)42-19-26(38)18-33-30(39)27(16-23-10-5-4-6-11-23)35-31(40)28(34-22(3)36)17-24-12-14-25(37)15-13-24/h4-15,27-28,37H,16-19H2,1-3H3,(H,33,39)(H,34,36)(H,35,40)/t27-,28-/m0/s1.
What are the key properties of [3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate?
[3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate has a molecular weight of 573.65 g/mol, XLogP of 2.33, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-2-oxopropyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 643626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).