(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid

C26H32N6O6S — CID 170165060

IUPAC(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN(C(=O)O)C3)CN2C(=O)CNC(=O)CCCOc2ccccc2)c1
InChIInChI=1S/C26H32N6O6S/c27-23(28)17-9-19(39-13-17)11-30-24(35)20-10-26(14-31(15-26)25(36)37)16-32(20)22(34)12-29-21(33)7-4-8-38-18-5-2-1-3-6-18/h1-3,5-6,9,13,20H,4,7-8,10-12,14-16H2,(H3,27,28)(H,29,33)(H,30,35)(H,36,37)/t20-/m0/s1
InChIKeyLXVZOHSNTLRVDD-FQEVSTJZSA-N
MW556.65 g/mol
LogP1.20
Rot. Bonds11

About (7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid

(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid (PubChem CID 170165060) has the molecular formula C26H32N6O6S and a molecular weight of 556.65 g/mol. Its IUPAC name is (7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid
PubChem CID170165060
Molecular FormulaC26H32N6O6S
Molecular Weight556.65 g/mol
Exact Mass556.21
IUPAC Name(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN(C(=O)O)C3)CN2C(=O)CNC(=O)CCCOc2ccccc2)c1
InChIInChI=1S/C26H32N6O6S/c27-23(28)17-9-19(39-13-17)11-30-24(35)20-10-26(14-31(15-26)25(36)37)16-32(20)22(34)12-29-21(33)7-4-8-38-18-5-2-1-3-6-18/h1-3,5-6,9,13,20H,4,7-8,10-12,14-16H2,(H3,27,28)(H,29,33)(H,30,35)(H,36,37)/t20-/m0/s1
InChIKeyLXVZOHSNTLRVDD-FQEVSTJZSA-N
XLogP1.20
TPSA178.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid?
The IUPAC name of (7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid (CID 170165060) is (7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid.
What is the SMILES notation for (7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid?
The canonical SMILES for (7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN(C(=O)O)C3)CN2C(=O)CNC(=O)CCCOc2ccccc2)c1.
What is the InChIKey of (7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid?
The InChIKey is LXVZOHSNTLRVDD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N6O6S/c27-23(28)17-9-19(39-13-17)11-30-24(35)20-10-26(14-31(15-26)25(36)37)16-32(20)22(34)12-29-21(33)7-4-8-38-18-5-2-1-3-6-18/h1-3,5-6,9,13,20H,4,7-8,10-12,14-16H2,(H3,27,28)(H,29,33)(H,30,35)(H,36,37)/t20-/m0/s1.
What are the key properties of (7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid?
(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid has a molecular weight of 556.65 g/mol, XLogP of 1.20, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid is sourced from PubChem (CID 170165060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).