N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide

C29H32FN7O5S — CID 178185098

IUPACN-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)N(N)C(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ncc(-c4ccc(C)cc4)cc2F)OCCO3)c1
InChIInChI=1S/C29H32FN7O5S/c1-16-3-5-18(6-4-16)19-9-21(30)25(34-12-19)27(39)35-13-24(38)36-15-29(41-7-8-42-29)11-22(36)28(40)37(33)17(2)23-10-20(14-43-23)26(31)32/h3-6,9-10,12,14,17,22H,7-8,11,13,15,33H2,1-2H3,(H3,31,32)(H,35,39)/t17-,22+/m1/s1
InChIKeyWTGSMBMRQBDYTL-VGSWGCGISA-N
MW609.68 g/mol
LogP2.08
Rot. Bonds8

About N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide

N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide (PubChem CID 178185098) has the molecular formula C29H32FN7O5S and a molecular weight of 609.68 g/mol. Its IUPAC name is N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide
PubChem CID178185098
Molecular FormulaC29H32FN7O5S
Molecular Weight609.68 g/mol
Exact Mass609.22
IUPAC NameN-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)N(N)C(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ncc(-c4ccc(C)cc4)cc2F)OCCO3)c1
InChIInChI=1S/C29H32FN7O5S/c1-16-3-5-18(6-4-16)19-9-21(30)25(34-12-19)27(39)35-13-24(38)36-15-29(41-7-8-42-29)11-22(36)28(40)37(33)17(2)23-10-20(14-43-23)26(31)32/h3-6,9-10,12,14,17,22H,7-8,11,13,15,33H2,1-2H3,(H3,31,32)(H,35,39)/t17-,22+/m1/s1
InChIKeyWTGSMBMRQBDYTL-VGSWGCGISA-N
XLogP2.08
TPSA176.96 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.68
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide?
The IUPAC name of N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide (CID 178185098) is N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)N(N)C(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ncc(-c4ccc(C)cc4)cc2F)OCCO3)c1.
What is the InChIKey of N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide?
The InChIKey is WTGSMBMRQBDYTL-VGSWGCGISA-N. The full InChI is InChI=1S/C29H32FN7O5S/c1-16-3-5-18(6-4-16)19-9-21(30)25(34-12-19)27(39)35-13-24(38)36-15-29(41-7-8-42-29)11-22(36)28(40)37(33)17(2)23-10-20(14-43-23)26(31)32/h3-6,9-10,12,14,17,22H,7-8,11,13,15,33H2,1-2H3,(H3,31,32)(H,35,39)/t17-,22+/m1/s1.
What are the key properties of N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide?
N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide has a molecular weight of 609.68 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8S)-8-[amino-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]-3-fluoro-5-(4-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 178185098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).