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

C31H38N6O7 — CID 10995633

IUPAC4-[[(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
SMILESCOc1c(NC(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)cc2c(c1OC)C1CCCC1/C(=N/NC1=NCCN1)CC2
InChIInChI=1S/C31H38N6O7/c1-42-27-23(34-25(38)16-24(29(39)40)35-31(41)44-17-18-7-4-3-5-8-18)15-19-11-12-22(36-37-30-32-13-14-33-30)20-9-6-10-21(20)26(19)28(27)43-2/h3-5,7-8,15,20-21,24H,6,9-14,16-17H2,1-2H3,(H,34,38)(H,35,41)(H,39,40)(H2,32,33,37)/b36-22+
InChIKeyDOCUBIVDDATDHI-HPNXWYHWSA-N
MW606.68 g/mol
LogP3.15
Rot. Bonds10

About 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

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 (PubChem CID 10995633) has the molecular formula C31H38N6O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID10995633
Molecular FormulaC31H38N6O7
Molecular Weight606.68 g/mol
Exact Mass606.28
IUPAC Name4-[[(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
SMILESCOc1c(NC(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)cc2c(c1OC)C1CCCC1/C(=N/NC1=NCCN1)CC2
InChIInChI=1S/C31H38N6O7/c1-42-27-23(34-25(38)16-24(29(39)40)35-31(41)44-17-18-7-4-3-5-8-18)15-19-11-12-22(36-37-30-32-13-14-33-30)20-9-6-10-21(20)26(19)28(27)43-2/h3-5,7-8,15,20-21,24H,6,9-14,16-17H2,1-2H3,(H,34,38)(H,35,41)(H,39,40)(H2,32,33,37)/b36-22+
InChIKeyDOCUBIVDDATDHI-HPNXWYHWSA-N
XLogP3.15
TPSA171.97 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid
CID 21083558
(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid
CID 58801080
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate
CID 170212082
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
(2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 90819488
methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70892271
4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819687
(2S)-3-[5-[(E)-6-oxo-6-(1,4,5,6-tetrahydropyrimidin-2-ylamino)hex-1-enyl]thiophen-2-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 69490671
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2S)-3-cyclobutyloxy-2-(phenylmethoxycarbonylamino)propanoic acid
CID 170745120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(NC(=O)CC(NC(=O)OCc2ccccc2)C(=O)O)cc2c(c1OC)C1CCCC1/C(=N/NC1=NCCN1)CC2.
What is the InChIKey of 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?
The InChIKey is DOCUBIVDDATDHI-HPNXWYHWSA-N. The full InChI is InChI=1S/C31H38N6O7/c1-42-27-23(34-25(38)16-24(29(39)40)35-31(41)44-17-18-7-4-3-5-8-18)15-19-11-12-22(36-37-30-32-13-14-33-30)20-9-6-10-21(20)26(19)28(27)43-2/h3-5,7-8,15,20-21,24H,6,9-14,16-17H2,1-2H3,(H,34,38)(H,35,41)(H,39,40)(H2,32,33,37)/b36-22+.
What are the key properties of 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?
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 has a molecular weight of 606.68 g/mol, XLogP of 3.15, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10995633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).