(8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C30H29F2N5O5S — CID 170165587

IUPAC(8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILES[H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2CC3(CN2C(=O)CN2Cc4ccc(-c5ccc(F)cc5F)cc4C2=O)OCCO3)c1
InChIInChI=1S/C30H29F2N5O5S/c1-16(25-9-19(14-43-25)27(33)34)35-28(39)24-11-30(41-6-7-42-30)15-37(24)26(38)13-36-12-18-3-2-17(8-22(18)29(36)40)21-5-4-20(31)10-23(21)32/h2-5,8-10,14,16,24H,6-7,11-13,15H2,1H3,(H3,33,34)(H,35,39)/t16?,24-/m0/s1
InChIKeyNJIXVCDVLJHCEY-ODOSRFNGSA-N
MW609.66 g/mol
LogP3.15
Rot. Bonds7

About (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170165587) has the molecular formula C30H29F2N5O5S and a molecular weight of 609.66 g/mol. Its IUPAC name is (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID170165587
Molecular FormulaC30H29F2N5O5S
Molecular Weight609.66 g/mol
Exact Mass609.19
IUPAC Name(8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILES[H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2CC3(CN2C(=O)CN2Cc4ccc(-c5ccc(F)cc5F)cc4C2=O)OCCO3)c1
InChIInChI=1S/C30H29F2N5O5S/c1-16(25-9-19(14-43-25)27(33)34)35-28(39)24-11-30(41-6-7-42-30)15-37(24)26(38)13-36-12-18-3-2-17(8-22(18)29(36)40)21-5-4-20(31)10-23(21)32/h2-5,8-10,14,16,24H,6-7,11-13,15H2,1H3,(H3,33,34)(H,35,39)/t16?,24-/m0/s1
InChIKeyNJIXVCDVLJHCEY-ODOSRFNGSA-N
XLogP3.15
TPSA138.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170165587) is (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2CC3(CN2C(=O)CN2Cc4ccc(-c5ccc(F)cc5F)cc4C2=O)OCCO3)c1.
What is the InChIKey of (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is NJIXVCDVLJHCEY-ODOSRFNGSA-N. The full InChI is InChI=1S/C30H29F2N5O5S/c1-16(25-9-19(14-43-25)27(33)34)35-28(39)24-11-30(41-6-7-42-30)15-37(24)26(38)13-36-12-18-3-2-17(8-22(18)29(36)40)21-5-4-20(31)10-23(21)32/h2-5,8-10,14,16,24H,6-7,11-13,15H2,1H3,(H3,33,34)(H,35,39)/t16?,24-/m0/s1.
What are the key properties of (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 609.66 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[5-(2,4-difluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170165587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).