5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C39H48N8O7 — CID 175971475

IUPAC5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCN=[N+]=[N-])cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C39H48N8O7/c1-39(2,3)54-38(52)42-18-9-8-11-31(36(49)41-19-10-20-43-45-40)44-35(48)24-12-15-27(30(21-24)37(50)51)34-28-16-13-25(46(4)5)22-32(28)53-33-23-26(47(6)7)14-17-29(33)34/h12-17,21-23,31H,8-11,18-20H2,1-7H3,(H3-,41,42,44,48,49,50,51,52)/t31-/m0/s1
InChIKeyNNZCAXYAWQQKBP-HKBQPEDESA-N
MW740.86 g/mol
LogP4.28
Rot. Bonds15

About 5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 175971475) has the molecular formula C39H48N8O7 and a molecular weight of 740.86 g/mol. Its IUPAC name is 5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID175971475
Molecular FormulaC39H48N8O7
Molecular Weight740.86 g/mol
Exact Mass740.36
IUPAC Name5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCN=[N+]=[N-])cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C39H48N8O7/c1-39(2,3)54-38(52)42-18-9-8-11-31(36(49)41-19-10-20-43-45-40)44-35(48)24-12-15-27(30(21-24)37(50)51)34-28-16-13-25(46(4)5)22-32(28)53-33-23-26(47(6)7)14-17-29(33)34/h12-17,21-23,31H,8-11,18-20H2,1-7H3,(H3-,41,42,44,48,49,50,51,52)/t31-/m0/s1
InChIKeyNNZCAXYAWQQKBP-HKBQPEDESA-N
XLogP4.28
TPSA204.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.86
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155920560
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
CID 131952946
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate
CID 139035304
5-[2-(2-carboxyethyldisulfanyl)ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 21028180
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate
CID 131952957
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-[4-[[(5S)-5-amino-6-[[(5S)-6-amino-5-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 16677969
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate
CID 174193234
5-[4-[3-[(1S)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]phenoxy]butylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 163322251
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 175971475) is 5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCCN=[N+]=[N-])cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of 5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is NNZCAXYAWQQKBP-HKBQPEDESA-N. The full InChI is InChI=1S/C39H48N8O7/c1-39(2,3)54-38(52)42-18-9-8-11-31(36(49)41-19-10-20-43-45-40)44-35(48)24-12-15-27(30(21-24)37(50)51)34-28-16-13-25(46(4)5)22-32(28)53-33-23-26(47(6)7)14-17-29(33)34/h12-17,21-23,31H,8-11,18-20H2,1-7H3,(H3-,41,42,44,48,49,50,51,52)/t31-/m0/s1.
What are the key properties of 5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 740.86 g/mol, XLogP of 4.28, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 175971475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).