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

C37H34N4O7S — CID 11250964

IUPAC(2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H34N4O7S/c1-47-30-21-29(32(49(45,46)28-15-9-4-10-16-28)22-31(30)48-23-24-11-5-2-6-12-24)34(40-27-19-17-26(18-20-27)35(38)39)36(42)41-33(37(43)44)25-13-7-3-8-14-25/h2-22,33-34,40H,23H2,1H3,(H3,38,39)(H,41,42)(H,43,44)/t33-,34?/m0/s1
InChIKeyVMAJIKJVRRFMIB-CDRRMRQFSA-N
MW678.77 g/mol
LogP5.49
Rot. Bonds14

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

(2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid (PubChem CID 11250964) has the molecular formula C37H34N4O7S and a molecular weight of 678.77 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid
PubChem CID11250964
Molecular FormulaC37H34N4O7S
Molecular Weight678.77 g/mol
Exact Mass678.21
IUPAC Name(2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C37H34N4O7S/c1-47-30-21-29(32(49(45,46)28-15-9-4-10-16-28)22-31(30)48-23-24-11-5-2-6-12-24)34(40-27-19-17-26(18-20-27)35(38)39)36(42)41-33(37(43)44)25-13-7-3-8-14-25/h2-22,33-34,40H,23H2,1H3,(H3,38,39)(H,41,42)(H,43,44)/t33-,34?/m0/s1
InChIKeyVMAJIKJVRRFMIB-CDRRMRQFSA-N
XLogP5.49
TPSA180.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.77
LogP ≤ 55.49
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid (CID 11250964) is (2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)N[C@H](C(=O)O)c2ccccc2)c2cc(OC)c(OCc3ccccc3)cc2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid?
The InChIKey is VMAJIKJVRRFMIB-CDRRMRQFSA-N. The full InChI is InChI=1S/C37H34N4O7S/c1-47-30-21-29(32(49(45,46)28-15-9-4-10-16-28)22-31(30)48-23-24-11-5-2-6-12-24)34(40-27-19-17-26(18-20-27)35(38)39)36(42)41-33(37(43)44)25-13-7-3-8-14-25/h2-22,33-34,40H,23H2,1H3,(H3,38,39)(H,41,42)(H,43,44)/t33-,34?/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid has a molecular weight of 678.77 g/mol, XLogP of 5.49, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(benzenesulfonyl)-5-methoxy-4-phenylmethoxyphenyl]-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 11250964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).