(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylacetic acid

C31H30N4O5 — CID 5287506

IUPAC(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-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)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C31H30N4O5/c1-39-26-18-23(14-17-25(26)40-19-20-8-4-2-5-9-20)27(34-24-15-12-22(13-16-24)29(32)33)30(36)35-28(31(37)38)21-10-6-3-7-11-21/h2-18,27-28,34H,19H2,1H3,(H3,32,33)(H,35,36)(H,37,38)/t27-,28+/m1/s1
InChIKeyWGEGXJPYFSZDMU-IZLXSDGUSA-N
MW538.60 g/mol
LogP4.65
Rot. Bonds12

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

(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylacetic acid (PubChem CID 5287506) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylacetic acid
PubChem CID5287506
Molecular FormulaC31H30N4O5
Molecular Weight538.60 g/mol
Exact Mass538.22
IUPAC Name(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-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)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C31H30N4O5/c1-39-26-18-23(14-17-25(26)40-19-20-8-4-2-5-9-20)27(34-24-15-12-22(13-16-24)29(32)33)30(36)35-28(31(37)38)21-10-6-3-7-11-21/h2-18,27-28,34H,19H2,1H3,(H3,32,33)(H,35,36)(H,37,38)/t27-,28+/m1/s1
InChIKeyWGEGXJPYFSZDMU-IZLXSDGUSA-N
XLogP4.65
TPSA146.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.65
H-Bond Donors ≤ 55
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

N-benzyl-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamide
CID 9848592
N-benzyl-2-[4-(benzyloxy)-3-ethoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamide
CID 9870910
2-[4-(Benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetic acid
CID 22039255
2-[4-(Benzyloxy)-3-ethoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetic acid
CID 22039455
2-[(4-Carbamimidoylphenyl)amino]-2-(3-ethoxy-5-phenylphenyl)acetic acid
CID 22039678
N-benzyl-2-[(4-carbamimidoylphenyl)amino]-2-(3,4-diethoxyphenyl)acetamide
CID 23283289
N-benzyl-2-[(4-carbamimidoylphenyl)amino]-2-(3,4-dimethoxyphenyl)acetamide
CID 23283331
4-[2-Benzenesulfonylamino-1-(3-ethoxy-4-isopropoxy-phenyl)-2-oxo-ethylamino]-benzamidine
CID 22351285
(2R)-2-({4-[Amino(imino)methyl]phenyl}amino)-N-benzyl-2-(3,4-dimethoxyphenyl)acetamide
CID 4369486
(S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-propyl)-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetyl}-amino)-acetylamino]-propionic acid
CID 9852055
(2S)-2-{2-[2-(benzenesulfonyl)-4-(benzyloxy)-5-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamido}-2-phenylacetic acid
CID 11250964
(2S)-2-{2-[4-(benzyloxy)-5-methoxy-2-(2-phenylacetyl)phenyl]-2-[(4-carbamimidoylphenyl)amino]acetamido}-2-phenylacetic acid
CID 11411220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylacetic acid (CID 5287506) is (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-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)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-phenylacetic acid?
The InChIKey is WGEGXJPYFSZDMU-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-39-26-18-23(14-17-25(26)40-19-20-8-4-2-5-9-20)27(34-24-15-12-22(13-16-24)29(32)33)30(36)35-28(31(37)38)21-10-6-3-7-11-21/h2-18,27-28,34H,19H2,1H3,(H3,32,33)(H,35,36)(H,37,38)/t27-,28+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-2-phenylacetic acid has a molecular weight of 538.60 g/mol, XLogP of 4.65, 12 rotatable bonds, 5 hydrogen bond donors, and 6 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-phenylacetic acid is sourced from PubChem (CID 5287506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).