6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid

C35H48N3O6PS2 — CID 135215296

IUPAC6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid
SMILESCC(CCC(=O)NCCCCCCOP(=O)(O)C(C)C)SSCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C35H48N3O6PS2/c1-27(2)45(42,43)44-24-11-5-4-10-22-36-33(39)19-16-28(3)47-46-25-23-37-34(40)20-21-35(41)38-26-31-14-7-6-12-29(31)17-18-30-13-8-9-15-32(30)38/h6-9,12-15,27-28H,4-5,10-11,16,19-26H2,1-3H3,(H,36,39)(H,37,40)(H,42,43)
InChIKeyOMXOQNZWRIMCQY-UHFFFAOYSA-N
MW701.89 g/mol
LogP6.67
Rot. Bonds20

About 6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid

6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid (PubChem CID 135215296) has the molecular formula C35H48N3O6PS2 and a molecular weight of 701.89 g/mol. Its IUPAC name is 6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid
PubChem CID135215296
Molecular FormulaC35H48N3O6PS2
Molecular Weight701.89 g/mol
Exact Mass701.27
IUPAC Name6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid
SMILESCC(CCC(=O)NCCCCCCOP(=O)(O)C(C)C)SSCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C35H48N3O6PS2/c1-27(2)45(42,43)44-24-11-5-4-10-22-36-33(39)19-16-28(3)47-46-25-23-37-34(40)20-21-35(41)38-26-31-14-7-6-12-29(31)17-18-30-13-8-9-15-32(30)38/h6-9,12-15,27-28H,4-5,10-11,16,19-26H2,1-3H3,(H,36,39)(H,37,40)(H,42,43)
InChIKeyOMXOQNZWRIMCQY-UHFFFAOYSA-N
XLogP6.67
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.89
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid with MolForge

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Related Compounds

6-[[4-[1-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]ethyl]benzoyl]amino]hexoxy-propan-2-ylphosphinate
CID 140741487
6-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]hexyl methyl hydrogen phosphate
CID 122548736
6-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]hexanoic acid
CID 139307991
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-oxobutanamide
CID 170905113
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-methylpentanamide
CID 130209766
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-(2-ethoxyethyl)-4-oxobutanamide
CID 146607976
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-[3-(methylamino)-3-oxopropoxy]propyl]-4-oxobutanamide
CID 174249733
6-[3-[[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropyl]disulfanyl]propanoylamino]hexoxy-methylphosphinic acid
CID 145199398
methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
CID 170936642
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobutanamide
CID 134575384
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethyl]-4-oxobutanamide
CID 134241761
N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-hydroxypropanamide
CID 129140638

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid?
The IUPAC name of 6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid (CID 135215296) is 6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid.
What is the SMILES notation for 6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid?
The canonical SMILES for 6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid is CC(CCC(=O)NCCCCCCOP(=O)(O)C(C)C)SSCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of 6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid?
The InChIKey is OMXOQNZWRIMCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N3O6PS2/c1-27(2)45(42,43)44-24-11-5-4-10-22-36-33(39)19-16-28(3)47-46-25-23-37-34(40)20-21-35(41)38-26-31-14-7-6-12-29(31)17-18-30-13-8-9-15-32(30)38/h6-9,12-15,27-28H,4-5,10-11,16,19-26H2,1-3H3,(H,36,39)(H,37,40)(H,42,43).
What are the key properties of 6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid?
6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid has a molecular weight of 701.89 g/mol, XLogP of 6.67, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethyldisulfanyl]pentanoylamino]hexoxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 135215296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).