4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid

C29H28FN5O7S — CID 169197685

IUPAC4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(C(=O)O)c(F)c4)cc2)OCCO3)c1
InChIInChI=1S/C29H28FN5O7S/c30-22-10-18(5-6-21(22)28(39)40)16-1-3-17(4-2-16)26(37)34-13-24(36)35-15-29(41-7-8-42-29)11-23(35)27(38)33-12-20-9-19(14-43-20)25(31)32/h1-6,9-10,14,23H,7-8,11-13,15H2,(H3,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m0/s1
InChIKeyPQMMINQLVJQZGT-QHCPKHFHSA-N
MW609.64 g/mol
LogP1.93
Rot. Bonds9

About 4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid

4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid (PubChem CID 169197685) has the molecular formula C29H28FN5O7S and a molecular weight of 609.64 g/mol. Its IUPAC name is 4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid
PubChem CID169197685
Molecular FormulaC29H28FN5O7S
Molecular Weight609.64 g/mol
Exact Mass609.17
IUPAC Name4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(C(=O)O)c(F)c4)cc2)OCCO3)c1
InChIInChI=1S/C29H28FN5O7S/c30-22-10-18(5-6-21(22)28(39)40)16-1-3-17(4-2-16)26(37)34-13-24(36)35-15-29(41-7-8-42-29)11-23(35)27(38)33-12-20-9-19(14-43-20)25(31)32/h1-6,9-10,14,23H,7-8,11-13,15H2,(H3,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m0/s1
InChIKeyPQMMINQLVJQZGT-QHCPKHFHSA-N
XLogP1.93
TPSA184.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.64
LogP ≤ 51.93
H-Bond Donors ≤ 55
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 4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid (CID 169197685) is 4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(C(=O)O)c(F)c4)cc2)OCCO3)c1.
What is the InChIKey of 4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid?
The InChIKey is PQMMINQLVJQZGT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28FN5O7S/c30-22-10-18(5-6-21(22)28(39)40)16-1-3-17(4-2-16)26(37)34-13-24(36)35-15-29(41-7-8-42-29)11-23(35)27(38)33-12-20-9-19(14-43-20)25(31)32/h1-6,9-10,14,23H,7-8,11-13,15H2,(H3,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m0/s1.
What are the key properties of 4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid?
4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid has a molecular weight of 609.64 g/mol, XLogP of 1.93, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 169197685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).