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

C36H44N6O7 — CID 643627

IUPAC[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)COC(=O)c1c(C)cccc1C
InChIInChI=1S/C36H44N6O7/c1-22-9-7-10-23(2)32(22)35(48)49-21-31(45)28(13-8-18-39-36(37)38)41-34(47)30(19-25-11-5-4-6-12-25)42-33(46)29(40-24(3)43)20-26-14-16-27(44)17-15-26/h4-7,9-12,14-17,28-30,44H,8,13,18-21H2,1-3H3,(H,40,43)(H,41,47)(H,42,46)(H4,37,38,39)/t28-,29-,30-/m0/s1
InChIKeyCBTUHYUJRKOQPI-DTXPUJKBSA-N
MW672.78 g/mol
LogP1.75
Rot. Bonds17

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

[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate (PubChem CID 643627) has the molecular formula C36H44N6O7 and a molecular weight of 672.78 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate
PubChem CID643627
Molecular FormulaC36H44N6O7
Molecular Weight672.78 g/mol
Exact Mass672.33
IUPAC Name[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)COC(=O)c1c(C)cccc1C
InChIInChI=1S/C36H44N6O7/c1-22-9-7-10-23(2)32(22)35(48)49-21-31(45)28(13-8-18-39-36(37)38)41-34(47)30(19-25-11-5-4-6-12-25)42-33(46)29(40-24(3)43)20-26-14-16-27(44)17-15-26/h4-7,9-12,14-17,28-30,44H,8,13,18-21H2,1-3H3,(H,40,43)(H,41,47)(H,42,46)(H4,37,38,39)/t28-,29-,30-/m0/s1
InChIKeyCBTUHYUJRKOQPI-DTXPUJKBSA-N
XLogP1.75
TPSA215.30 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate?
The IUPAC name of [(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate (CID 643627) is [(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)COC(=O)c1c(C)cccc1C.
What is the InChIKey of [(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate?
The InChIKey is CBTUHYUJRKOQPI-DTXPUJKBSA-N. The full InChI is InChI=1S/C36H44N6O7/c1-22-9-7-10-23(2)32(22)35(48)49-21-31(45)28(13-8-18-39-36(37)38)41-34(47)30(19-25-11-5-4-6-12-25)42-33(46)29(40-24(3)43)20-26-14-16-27(44)17-15-26/h4-7,9-12,14-17,28-30,44H,8,13,18-21H2,1-3H3,(H,40,43)(H,41,47)(H,42,46)(H4,37,38,39)/t28-,29-,30-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate?
[(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate has a molecular weight of 672.78 g/mol, XLogP of 1.75, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 643627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).