(2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid

C35H37N5O8 — CID 70278307

IUPAC(2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2NC(C)=O)cc1
InChIInChI=1S/C33H33N5O6.C2H4O2/c1-20(39)36-26-18-28(44-19-21-9-5-3-6-10-21)27(43-2)17-25(26)30(37-24-15-13-23(14-16-24)31(34)35)32(40)38-29(33(41)42)22-11-7-4-8-12-22;1-2(3)4/h3-18,29-30,37H,19H2,1-2H3,(H3,34,35)(H,36,39)(H,38,40)(H,41,42);1H3,(H,3,4)/t29-,30+;/m0./s1
InChIKeyNFXFHTGYPXNHAO-XCCPJCIBSA-N
MW655.71 g/mol
LogP4.70
Rot. Bonds13

About (2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid

(2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid (PubChem CID 70278307) has the molecular formula C35H37N5O8 and a molecular weight of 655.71 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid
PubChem CID70278307
Molecular FormulaC35H37N5O8
Molecular Weight655.71 g/mol
Exact Mass655.26
IUPAC Name(2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2NC(C)=O)cc1
InChIInChI=1S/C33H33N5O6.C2H4O2/c1-20(39)36-26-18-28(44-19-21-9-5-3-6-10-21)27(43-2)17-25(26)30(37-24-15-13-23(14-16-24)31(34)35)32(40)38-29(33(41)42)22-11-7-4-8-12-22;1-2(3)4/h3-18,29-30,37H,19H2,1-2H3,(H3,34,35)(H,36,39)(H,38,40)(H,41,42);1H3,(H,3,4)/t29-,30+;/m0./s1
InChIKeyNFXFHTGYPXNHAO-XCCPJCIBSA-N
XLogP4.70
TPSA213.16 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 54.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid
CID 15461951
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861
[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
CID 70281861
acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
CID 70282411
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
[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
CID 74032492
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495477
acetyl 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetate
CID 87905123
(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54471864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid?
The IUPAC name of (2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid (CID 70278307) is (2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid is CC(=O)O.[H]/N=C(\N)c1ccc(N[C@@H](C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2NC(C)=O)cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid?
The InChIKey is NFXFHTGYPXNHAO-XCCPJCIBSA-N. The full InChI is InChI=1S/C33H33N5O6.C2H4O2/c1-20(39)36-26-18-28(44-19-21-9-5-3-6-10-21)27(43-2)17-25(26)30(37-24-15-13-23(14-16-24)31(34)35)32(40)38-29(33(41)42)22-11-7-4-8-12-22;1-2(3)4/h3-18,29-30,37H,19H2,1-2H3,(H3,34,35)(H,36,39)(H,38,40)(H,41,42);1H3,(H,3,4)/t29-,30+;/m0./s1.
What are the key properties of (2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid?
(2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid has a molecular weight of 655.71 g/mol, XLogP of 4.70, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid is sourced from PubChem (CID 70278307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).