[4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate

C27H33N5O7S2 — CID 22901070

About [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate

[4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate (PubChem CID 22901070) has the molecular formula C27H33N5O7S2 and a molecular weight of 603.72 g/mol. Its IUPAC name is [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate
• PubChem CID: 22901070
• Molecular Formula: C27H33N5O7S2
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.18
• IUPAC Name: [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate
• SMILES: [H]/N=C(\N)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCSCC3)cc2)C(=O)OC)cc1
• InChI: InChI=1S/C27H33N5O7S2/c1-38-26(34)22(17-18-4-8-20(9-5-18)39-27(35)31-13-15-40-16-14-31)30-25(33)23-3-2-12-32(23)41(36,37)21-10-6-19(7-11-21)24(28)29/h4-11,22-23H,2-3,12-17H2,1H3,(H3,28,29)(H,30,33)/t22-,23-/m0/s1
• InChIKey: QQDMJMVESSQXRX-GOTSBHOMSA-N
• XLogP: 1.57
• TPSA: 172.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate?

The IUPAC name of [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate (CID 22901070) is [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate.

What is the SMILES notation for [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate?

The canonical SMILES for [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate is [H]/N=C(\N)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(OC(=O)N3CCSCC3)cc2)C(=O)OC)cc1.

What is the InChIKey of [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate?

The InChIKey is QQDMJMVESSQXRX-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H33N5O7S2/c1-38-26(34)22(17-18-4-8-20(9-5-18)39-27(35)31-13-15-40-16-14-31)30-25(33)23-3-2-12-32(23)41(36,37)21-10-6-19(7-11-21)24(28)29/h4-11,22-23H,2-3,12-17H2,1H3,(H3,28,29)(H,30,33)/t22-,23-/m0/s1.

What are the key properties of [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate?

[4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate has a molecular weight of 603.72 g/mol, XLogP of 1.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[(2S)-1-(4-carbamimidoylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]phenyl] thiomorpholine-4-carboxylate is sourced from PubChem (CID 22901070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).