(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C32H39N5O7 — CID 54471864

About (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 54471864) has the molecular formula C32H39N5O7 and a molecular weight of 605.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 54471864
• Molecular Formula: C32H39N5O7
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.28
• IUPAC Name: (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: [H]/N=C(\N)c1ccc(N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)O)c2ccc(OCc3ccccc3)c(OC)c2)cc1
• InChI: InChI=1S/C32H39N5O7/c1-32(2,3)44-31(41)35-17-16-24(30(39)40)37-29(38)27(36-23-13-10-21(11-14-23)28(33)34)22-12-15-25(26(18-22)42-4)43-19-20-8-6-5-7-9-20/h5-15,18,24,27,36H,16-17,19H2,1-4H3,(H3,33,34)(H,35,41)(H,37,38)(H,39,40)/t24-,27-/m0/s1
• InChIKey: XIXQMUOKYIHCTL-IGKIAQTJSA-N
• XLogP: 4.20
• TPSA: 185.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 54471864) is (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is [H]/N=C(\N)c1ccc(N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)O)c2ccc(OCc3ccccc3)c(OC)c2)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is XIXQMUOKYIHCTL-IGKIAQTJSA-N. The full InChI is InChI=1S/C32H39N5O7/c1-32(2,3)44-31(41)35-17-16-24(30(39)40)37-29(38)27(36-23-13-10-21(11-14-23)28(33)34)22-12-15-25(26(18-22)42-4)43-19-20-8-6-5-7-9-20/h5-15,18,24,27,36H,16-17,19H2,1-4H3,(H3,33,34)(H,35,41)(H,37,38)(H,39,40)/t24-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 605.69 g/mol, XLogP of 4.20, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 54471864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).