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

C39H37N5O6 — CID 15461951

IUPAC(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C39H37N5O6/c1-49-32-22-30(31(43-34(45)21-25-11-5-2-6-12-25)23-33(32)50-24-26-13-7-3-8-14-26)36(42-29-19-17-28(18-20-29)37(40)41)38(46)44-35(39(47)48)27-15-9-4-10-16-27/h2-20,22-23,35-36,42H,21,24H2,1H3,(H3,40,41)(H,43,45)(H,44,46)(H,47,48)/t35-,36+/m0/s1
InChIKeyGOKMXGJLEDPKOL-MPQUPPDSSA-N
MW671.75 g/mol
LogP5.83
Rot. Bonds15

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

(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid (PubChem CID 15461951) has the molecular formula C39H37N5O6 and a molecular weight of 671.75 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid
PubChem CID15461951
Molecular FormulaC39H37N5O6
Molecular Weight671.75 g/mol
Exact Mass671.27
IUPAC Name(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid
SMILES[H]/N=C(\N)c1ccc(N[C@@H](C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C39H37N5O6/c1-49-32-22-30(31(43-34(45)21-25-11-5-2-6-12-25)23-33(32)50-24-26-13-7-3-8-14-26)36(42-29-19-17-28(18-20-29)37(40)41)38(46)44-35(39(47)48)27-15-9-4-10-16-27/h2-20,22-23,35-36,42H,21,24H2,1H3,(H3,40,41)(H,43,45)(H,44,46)(H,47,48)/t35-,36+/m0/s1
InChIKeyGOKMXGJLEDPKOL-MPQUPPDSSA-N
XLogP5.83
TPSA175.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.75
LogP ≤ 55.83
H-Bond Donors ≤ 56
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

(2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid
CID 70278307
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146
[(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylethyl] acetate
CID 70281861
[2-[2-(benzylamino)-1-[4-(N'-hydroxycarbamimidoyl)anilino]-2-oxoethyl]-4-methoxy-5-phenylmethoxyphenyl]carbamic acid
CID 74032492
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861
acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
CID 70282411
acetic acid;(2S)-3-(4-aminophenyl)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]propanoic acid
CID 70280187
acetic acid;(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-phenylethyl)acetamide
CID 70282213
4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495477
(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 54471864
(2R)-N-benzhydryl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide;hydrochloride
CID 70003228
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid (CID 15461951) is (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid is [H]/N=C(\N)c1ccc(N[C@@H](C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid?
The InChIKey is GOKMXGJLEDPKOL-MPQUPPDSSA-N. The full InChI is InChI=1S/C39H37N5O6/c1-49-32-22-30(31(43-34(45)21-25-11-5-2-6-12-25)23-33(32)50-24-26-13-7-3-8-14-26)36(42-29-19-17-28(18-20-29)37(40)41)38(46)44-35(39(47)48)27-15-9-4-10-16-27/h2-20,22-23,35-36,42H,21,24H2,1H3,(H3,40,41)(H,43,45)(H,44,46)(H,47,48)/t35-,36+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid has a molecular weight of 671.75 g/mol, XLogP of 5.83, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 15461951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).