N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C29H29N5O6S2 — CID 170163842

About N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170163842) has the molecular formula C29H29N5O6S2 and a molecular weight of 607.71 g/mol. Its IUPAC name is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 170163842
• Molecular Formula: C29H29N5O6S2
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.16
• IUPAC Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc4c(c2)Sc2ccccc2O4)OCCO3)c1
• InChI: InChI=1S/C29H29N5O6S2/c1-16(23-11-18(14-41-23)26(30)31)33-28(37)19-12-29(38-8-9-39-29)15-34(19)25(35)13-32-27(36)17-6-7-21-24(10-17)42-22-5-3-2-4-20(22)40-21/h2-7,10-11,14,16,19H,8-9,12-13,15H2,1H3,(H3,30,31)(H,32,36)(H,33,37)/t16-,19?/m1/s1
• InChIKey: ANSDEXPFHOHPHM-VTBWFHPJSA-N
• XLogP: 3.24
• TPSA: 156.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
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 N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170163842) is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc4c(c2)Sc2ccccc2O4)OCCO3)c1.

What is the InChIKey of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is ANSDEXPFHOHPHM-VTBWFHPJSA-N. The full InChI is InChI=1S/C29H29N5O6S2/c1-16(23-11-18(14-41-23)26(30)31)33-28(37)19-12-29(38-8-9-39-29)15-34(19)25(35)13-32-27(36)17-6-7-21-24(10-17)42-22-5-3-2-4-20(22)40-21/h2-7,10-11,14,16,19H,8-9,12-13,15H2,1H3,(H3,30,31)(H,32,36)(H,33,37)/t16-,19?/m1/s1.

What are the key properties of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 607.71 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-(phenoxathiine-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170163842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).