[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate

C33H34N4O5 — CID 70281861

IUPAC[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)N[C@H](COC(C)=O)c2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H34N4O5/c1-22(38)41-21-28(24-11-7-4-8-12-24)37-33(39)31(36-27-16-13-25(14-17-27)32(34)35)26-15-18-29(30(19-26)40-2)42-20-23-9-5-3-6-10-23/h3-19,28,31,36H,20-21H2,1-2H3,(H3,34,35)(H,37,39)/t28-,31-/m1/s1
InChIKeyFQXBQESNAHSWDV-GRKNLSHJSA-N
MW566.66 g/mol
LogP5.13
Rot. Bonds13

About [(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate

[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate (PubChem CID 70281861) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
PubChem CID70281861
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Name[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)N[C@H](COC(C)=O)c2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H34N4O5/c1-22(38)41-21-28(24-11-7-4-8-12-24)37-33(39)31(36-27-16-13-25(14-17-27)32(34)35)26-15-18-29(30(19-26)40-2)42-20-23-9-5-3-6-10-23/h3-19,28,31,36H,20-21H2,1-2H3,(H3,34,35)(H,37,39)/t28-,31-/m1/s1
InChIKeyFQXBQESNAHSWDV-GRKNLSHJSA-N
XLogP5.13
TPSA135.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid
CID 70280187
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride
CID 70003228
(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54471864
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70281097
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
(2S)-2-amino-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 142634637
(2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid
CID 70278307
acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 70282492
N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide
CID 23283262

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate?
The IUPAC name of [(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate (CID 70281861) is [(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate.
What is the SMILES notation for [(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate?
The canonical SMILES for [(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)N[C@H](COC(C)=O)c2ccccc2)c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of [(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate?
The InChIKey is FQXBQESNAHSWDV-GRKNLSHJSA-N. The full InChI is InChI=1S/C33H34N4O5/c1-22(38)41-21-28(24-11-7-4-8-12-24)37-33(39)31(36-27-16-13-25(14-17-27)32(34)35)26-15-18-29(30(19-26)40-2)42-20-23-9-5-3-6-10-23/h3-19,28,31,36H,20-21H2,1-2H3,(H3,34,35)(H,37,39)/t28-,31-/m1/s1.
What are the key properties of [(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate?
[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate has a molecular weight of 566.66 g/mol, XLogP of 5.13, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate is sourced from PubChem (CID 70281861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).