4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid

C29H33N5O5S — CID 70240170

IUPAC4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCS(=O)c1ccc2c(c1)CCC(=NNC1=NCCN1)C1=C2CCC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C29H33N5O5S/c35-27(36)26(32-29(37)39-18-19-5-2-1-3-6-19)13-16-40(38)21-10-11-22-20(17-21)9-12-25(24-8-4-7-23(22)24)33-34-28-30-14-15-31-28/h1-3,5-6,10-11,17,26H,4,7-9,12-16,18H2,(H,32,37)(H,35,36)(H2,30,31,34)
InChIKeyGJVLFPKMCXHDSA-UHFFFAOYSA-N
MW563.68 g/mol
LogP3.35
Rot. Bonds9

About 4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid

4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 70240170) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is 4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID70240170
Molecular FormulaC29H33N5O5S
Molecular Weight563.68 g/mol
Exact Mass563.22
IUPAC Name4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCS(=O)c1ccc2c(c1)CCC(=NNC1=NCCN1)C1=C2CCC1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C29H33N5O5S/c35-27(36)26(32-29(37)39-18-19-5-2-1-3-6-19)13-16-40(38)21-10-11-22-20(17-21)9-12-25(24-8-4-7-23(22)24)33-34-28-30-14-15-31-28/h1-3,5-6,10-11,17,26H,4,7-9,12-16,18H2,(H,32,37)(H,35,36)(H2,30,31,34)
InChIKeyGJVLFPKMCXHDSA-UHFFFAOYSA-N
XLogP3.35
TPSA141.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

4-[[(4E)-4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-9,10-dimethoxy-2,3,3a,5,6,10b-hexahydro-1H-benzo[e]azulen-8-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 10995633
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167714561
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate
CID 170212082
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
(2S)-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylpentanedioic acid
CID 91024830
(2S)-3-[[5-[4-(4,5-dihydro-1H-imidazol-2-ylamino)butyl]-1,3,4-thiadiazole-2-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70295034
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 70240170) is 4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid is O=C(NC(CCS(=O)c1ccc2c(c1)CCC(=NNC1=NCCN1)C1=C2CCC1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is GJVLFPKMCXHDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S/c35-27(36)26(32-29(37)39-18-19-5-2-1-3-6-19)13-16-40(38)21-10-11-22-20(17-21)9-12-25(24-8-4-7-23(22)24)33-34-28-30-14-15-31-28/h1-3,5-6,10-11,17,26H,4,7-9,12-16,18H2,(H,32,37)(H,35,36)(H2,30,31,34).
What are the key properties of 4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 563.68 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl]sulfinyl]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 70240170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).