(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C28H29FN6O5S — CID 169198003

IUPAC(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-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)c2ncc(-c4ccccc4)cc2F)OCCO3)c1
InChIInChI=1S/C28H29FN6O5S/c1-16(22-10-19(14-41-22)25(30)31)34-26(37)21-11-28(39-7-8-40-28)15-35(21)23(36)13-33-27(38)24-20(29)9-18(12-32-24)17-5-3-2-4-6-17/h2-6,9-10,12,14,16,21H,7-8,11,13,15H2,1H3,(H3,30,31)(H,33,38)(H,34,37)/t16-,21+/m1/s1
InChIKeyDWLPNVVAXOBSFG-IERDGZPVSA-N
MW580.64 g/mol
LogP2.18
Rot. Bonds8

About (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-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-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169198003) 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-[(3-fluoro-5-phenylpyridine-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-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID169198003
Molecular FormulaC28H29FN6O5S
Molecular Weight580.64 g/mol
Exact Mass580.19
IUPAC Name(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-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)c2ncc(-c4ccccc4)cc2F)OCCO3)c1
InChIInChI=1S/C28H29FN6O5S/c1-16(22-10-19(14-41-22)25(30)31)34-26(37)21-11-28(39-7-8-40-28)15-35(21)23(36)13-33-27(38)24-20(29)9-18(12-32-24)17-5-3-2-4-6-17/h2-6,9-10,12,14,16,21H,7-8,11,13,15H2,1H3,(H3,30,31)(H,33,38)(H,34,37)/t16-,21+/m1/s1
InChIKeyDWLPNVVAXOBSFG-IERDGZPVSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-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-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169198003) is (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-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-[(3-fluoro-5-phenylpyridine-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-[(3-fluoro-5-phenylpyridine-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)c2ncc(-c4ccccc4)cc2F)OCCO3)c1.
What is the InChIKey of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is DWLPNVVAXOBSFG-IERDGZPVSA-N. The full InChI is InChI=1S/C28H29FN6O5S/c1-16(22-10-19(14-41-22)25(30)31)34-26(37)21-11-28(39-7-8-40-28)15-35(21)23(36)13-33-27(38)24-20(29)9-18(12-32-24)17-5-3-2-4-6-17/h2-6,9-10,12,14,16,21H,7-8,11,13,15H2,1H3,(H3,30,31)(H,33,38)(H,34,37)/t16-,21+/m1/s1.
What are the key properties of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(3-fluoro-5-phenylpyridine-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-[(3-fluoro-5-phenylpyridine-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-[(3-fluoro-5-phenylpyridine-2-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169198003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).