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

C29H31FN6O5S — CID 169198270

IUPAC(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)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)c2ncc(-c4ccc(C)cc4)cc2F)OCCO3)c1
InChIInChI=1S/C29H31FN6O5S/c1-16-3-5-18(6-4-16)19-9-21(30)25(33-12-19)28(39)34-13-24(37)36-15-29(40-7-8-41-29)11-22(36)27(38)35-17(2)23-10-20(14-42-23)26(31)32/h3-6,9-10,12,14,17,22H,7-8,11,13,15H2,1-2H3,(H3,31,32)(H,34,39)(H,35,38)/t17-,22+/m1/s1
InChIKeyGJUDGRBMQIECNX-VGSWGCGISA-N
MW594.67 g/mol
LogP2.49
Rot. Bonds8

About (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)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-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169198270) has the molecular formula C29H31FN6O5S and a molecular weight of 594.67 g/mol. Its IUPAC name is (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)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-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID169198270
Molecular FormulaC29H31FN6O5S
Molecular Weight594.67 g/mol
Exact Mass594.21
IUPAC Name(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)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)c2ncc(-c4ccc(C)cc4)cc2F)OCCO3)c1
InChIInChI=1S/C29H31FN6O5S/c1-16-3-5-18(6-4-16)19-9-21(30)25(33-12-19)28(39)34-13-24(37)36-15-29(40-7-8-41-29)11-22(36)27(38)35-17(2)23-10-20(14-42-23)26(31)32/h3-6,9-10,12,14,17,22H,7-8,11,13,15H2,1-2H3,(H3,31,32)(H,34,39)(H,35,38)/t17-,22+/m1/s1
InChIKeyGJUDGRBMQIECNX-VGSWGCGISA-N
XLogP2.49
TPSA159.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 52.49
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-(4-methylphenyl)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-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169198270) is (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)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-[[3-fluoro-5-(4-methylphenyl)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-[[3-fluoro-5-(4-methylphenyl)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)c2ncc(-c4ccc(C)cc4)cc2F)OCCO3)c1.
What is the InChIKey of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is GJUDGRBMQIECNX-VGSWGCGISA-N. The full InChI is InChI=1S/C29H31FN6O5S/c1-16-3-5-18(6-4-16)19-9-21(30)25(33-12-19)28(39)34-13-24(37)36-15-29(40-7-8-41-29)11-22(36)27(38)35-17(2)23-10-20(14-42-23)26(31)32/h3-6,9-10,12,14,17,22H,7-8,11,13,15H2,1-2H3,(H3,31,32)(H,34,39)(H,35,38)/t17-,22+/m1/s1.
What are the key properties of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)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-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 594.67 g/mol, XLogP of 2.49, 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-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169198270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).