(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C28H29FN6O5S — CID 169198446

IUPAC(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(F)cc4)cn2)OCCO3)c1
InChIInChI=1S/C28H29FN6O5S/c1-16(23-10-19(14-41-23)25(30)31)34-27(38)22-11-28(39-8-9-40-28)15-35(22)24(36)13-33-26(37)21-7-4-18(12-32-21)17-2-5-20(29)6-3-17/h2-7,10,12,14,16,22H,8-9,11,13,15H2,1H3,(H3,30,31)(H,33,37)(H,34,38)/t16-,22+/m1/s1
InChIKeyCZKASFXRZXJOBS-ZHRRBRCNSA-N
MW580.64 g/mol
LogP2.18
Rot. Bonds8

About (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169198446) has the molecular formula C28H29FN6O5S and a molecular weight of 580.64 g/mol. Its IUPAC name is (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID169198446
Molecular FormulaC28H29FN6O5S
Molecular Weight580.64 g/mol
Exact Mass580.19
IUPAC Name(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(F)cc4)cn2)OCCO3)c1
InChIInChI=1S/C28H29FN6O5S/c1-16(23-10-19(14-41-23)25(30)31)34-27(38)22-11-28(39-8-9-40-28)15-35(22)24(36)13-33-26(37)21-7-4-18(12-32-21)17-2-5-20(29)6-3-17/h2-7,10,12,14,16,22H,8-9,11,13,15H2,1H3,(H3,30,31)(H,33,37)(H,34,38)/t16-,22+/m1/s1
InChIKeyCZKASFXRZXJOBS-ZHRRBRCNSA-N
XLogP2.18
TPSA159.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169198446) is (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(F)cc4)cn2)OCCO3)c1.
What is the InChIKey of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is CZKASFXRZXJOBS-ZHRRBRCNSA-N. The full InChI is InChI=1S/C28H29FN6O5S/c1-16(23-10-19(14-41-23)25(30)31)34-27(38)22-11-28(39-8-9-40-28)15-35(22)24(36)13-33-26(37)21-7-4-18(12-32-21)17-2-5-20(29)6-3-17/h2-7,10,12,14,16,22H,8-9,11,13,15H2,1H3,(H3,30,31)(H,33,37)(H,34,38)/t16-,22+/m1/s1.
What are the key properties of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 580.64 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169198446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).