azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate

C26H41N7O4S — CID 162126898

About azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate

azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate (PubChem CID 162126898) has the molecular formula C26H41N7O4S and a molecular weight of 547.73 g/mol. Its IUPAC name is azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate.

Molecular Properties

• Compound Name: azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate
• PubChem CID: 162126898
• Molecular Formula: C26H41N7O4S
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.29
• IUPAC Name: azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate
• SMILES: N.N.[H]/N=C(\N)c1ccc(-c2sc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc2CCCNC(=O)OC)cc1
• InChI: InChI=1S/C26H35N5O4S.2H3N/c1-16(31(20-9-10-20)25(32)21-15-29-12-13-35-21)22-14-19(4-3-11-30-26(33)34-2)23(36-22)17-5-7-18(8-6-17)24(27)28;;/h5-8,14,16,20-21,29H,3-4,9-13,15H2,1-2H3,(H3,27,28)(H,30,33);2*1H3/t16-,21-;;/m1../s1
• InChIKey: BBXLXUPBJNGSHY-VHXSFILTSA-N
• XLogP: 3.35
• TPSA: 199.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate?

The IUPAC name of azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate (CID 162126898) is azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate.

What is the SMILES notation for azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate?

The canonical SMILES for azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate is N.N.[H]/N=C(\N)c1ccc(-c2sc([C@@H](C)N(C(=O)[C@H]3CNCCO3)C3CC3)cc2CCCNC(=O)OC)cc1.

What is the InChIKey of azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate?

The InChIKey is BBXLXUPBJNGSHY-VHXSFILTSA-N. The full InChI is InChI=1S/C26H35N5O4S.2H3N/c1-16(31(20-9-10-20)25(32)21-15-29-12-13-35-21)22-14-19(4-3-11-30-26(33)34-2)23(36-22)17-5-7-18(8-6-17)24(27)28;;/h5-8,14,16,20-21,29H,3-4,9-13,15H2,1-2H3,(H3,27,28)(H,30,33);2*1H3/t16-,21-;;/m1../s1.

What are the key properties of azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate?

azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate has a molecular weight of 547.73 g/mol, XLogP of 3.35, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for azane;methyl N-[3-[2-(4-carbamimidoylphenyl)-5-[(1R)-1-[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]ethyl]thiophen-3-yl]propyl]carbamate is sourced from PubChem (CID 162126898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).