acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide

C35H37N5O5 — CID 70281097

IUPACacetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(NC(C(=O)NCCc2c[nH]c3ccccc23)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H33N5O3.C2H4O2/c1-40-30-19-24(13-16-29(30)41-21-22-7-3-2-4-8-22)31(38-26-14-11-23(12-15-26)32(34)35)33(39)36-18-17-25-20-37-28-10-6-5-9-27(25)28;1-2(3)4/h2-16,19-20,31,37-38H,17-18,21H2,1H3,(H3,34,35)(H,36,39);1H3,(H,3,4)
InChIKeyPHVXEZAUWYLXSU-UHFFFAOYSA-N
MW607.71 g/mol
LogP5.64
Rot. Bonds12

About acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide

acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide (PubChem CID 70281097) has the molecular formula C35H37N5O5 and a molecular weight of 607.71 g/mol. Its IUPAC name is acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Nameacetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
PubChem CID70281097
Molecular FormulaC35H37N5O5
Molecular Weight607.71 g/mol
Exact Mass607.28
IUPAC Nameacetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(NC(C(=O)NCCc2c[nH]c3ccccc23)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C33H33N5O3.C2H4O2/c1-40-30-19-24(13-16-29(30)41-21-22-7-3-2-4-8-22)31(38-26-14-11-23(12-15-26)32(34)35)33(39)36-18-17-25-20-37-28-10-6-5-9-27(25)28;1-2(3)4/h2-16,19-20,31,37-38H,17-18,21H2,1H3,(H3,34,35)(H,36,39);1H3,(H,3,4)
InChIKeyPHVXEZAUWYLXSU-UHFFFAOYSA-N
XLogP5.64
TPSA162.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 55.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
N-benzyl-2-(4-carbamimidoylanilino)-2-[4-(1H-indol-5-ylmethoxy)-3-methoxyphenyl]acetamide
CID 23283262
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
CID 70281861
acetic acid;(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(quinolin-7-ylmethoxy)phenyl]acetamide
CID 70282492
acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid
CID 70280187
(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54471864
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 23283614
(2S)-2-[4-(N'-hydroxycarbamimidoyl)anilino]-2-(3-methoxy-4-phenylmethoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 173241448
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
(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

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide?
The IUPAC name of acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide (CID 70281097) is acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide is CC(=O)O.[H]/N=C(\N)c1ccc(NC(C(=O)NCCc2c[nH]c3ccccc23)c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide?
The InChIKey is PHVXEZAUWYLXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3.C2H4O2/c1-40-30-19-24(13-16-29(30)41-21-22-7-3-2-4-8-22)31(38-26-14-11-23(12-15-26)32(34)35)33(39)36-18-17-25-20-37-28-10-6-5-9-27(25)28;1-2(3)4/h2-16,19-20,31,37-38H,17-18,21H2,1H3,(H3,34,35)(H,36,39);1H3,(H,3,4).
What are the key properties of acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide?
acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide has a molecular weight of 607.71 g/mol, XLogP of 5.64, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(4-carbamimidoylanilino)-N-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 70281097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).