[9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C51H61ClN11O7+ — CID 101429567

IUPAC[9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)CCCCc4cn(-c5ccc(C(=O)N[C@@H](CCC/N=C(/N)CCl)C(N)=O)cc5)nn4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C51H60ClN11O7/c1-61(2)36-19-22-39-43(28-36)70-44-29-37(62(3)4)20-23-40(44)47(39)38-21-16-33(27-41(38)51(68)69)49(66)57-25-9-5-8-24-56-46(64)13-7-6-11-34-31-63(60-59-34)35-17-14-32(15-18-35)50(67)58-42(48(54)65)12-10-26-55-45(53)30-52/h14-23,27-29,31,42H,5-13,24-26,30H2,1-4H3,(H7-,53,54,55,56,57,58,64,65,66,67,68,69)/p+1/t42-/m0/s1
InChIKeyLMLIWWMAVCDYPB-WBCKFURZSA-O
MW975.57 g/mol
LogP4.97
Rot. Bonds24

About [9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 101429567) has the molecular formula C51H61ClN11O7+ and a molecular weight of 975.57 g/mol. Its IUPAC name is [9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID101429567
Molecular FormulaC51H61ClN11O7+
Molecular Weight975.57 g/mol
Exact Mass974.44
IUPAC Name[9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)CCCCc4cn(-c5ccc(C(=O)N[C@@H](CCC/N=C(/N)CCl)C(N)=O)cc5)nn4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C51H60ClN11O7/c1-61(2)36-19-22-39-43(28-36)70-44-29-37(62(3)4)20-23-40(44)47(39)38-21-16-33(27-41(38)51(68)69)49(66)57-25-9-5-8-24-56-46(64)13-7-6-11-34-31-63(60-59-34)35-17-14-32(15-18-35)50(67)58-42(48(54)65)12-10-26-55-45(53)30-52/h14-23,27-29,31,42H,5-13,24-26,30H2,1-4H3,(H7-,53,54,55,56,57,58,64,65,66,67,68,69)/p+1/t42-/m0/s1
InChIKeyLMLIWWMAVCDYPB-WBCKFURZSA-O
XLogP4.97
TPSA256.17 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.57
LogP ≤ 54.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

2-[[5-[5-[4-[1-(4-acetylphenyl)triazol-4-yl]butanoylamino]pentanoylamino]-6-[[1-amino-6-[[4-[4-[4-[(5-amino-5-carboxypentyl)amino]-4-oxobutyl]triazol-1-yl]benzoyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-5-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177455935
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
[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
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-[2-carboxy-4-[[7-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 131709270
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
[9-[4-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 172945155
5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155920560
[9-[4-[5-[[(2S)-6-[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoylamino]-2-[[4-[5-[4-[[2-[2-[2-[2-[ethoxy-(4-nitrophenoxy)phosphoryl]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]methyl]triazol-1-yl]pentylamino]-4-oxobutanoyl]amino]hexanoyl]amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 57398757
[9-[2-carboxy-4-[[11-[hydroxy(naphthalen-1-yloxy)phosphoryl]oxy-11-oxoundecyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11216615
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
[9-[2-carboxy-4-[2-[2-[2-[2-[3-oxo-3-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]propoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 102514796

Frequently Asked Questions

What is the IUPAC name of [9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 101429567) is [9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCNC(=O)CCCCc4cn(-c5ccc(C(=O)N[C@@H](CCC/N=C(/N)CCl)C(N)=O)cc5)nn4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is LMLIWWMAVCDYPB-WBCKFURZSA-O. The full InChI is InChI=1S/C51H60ClN11O7/c1-61(2)36-19-22-39-43(28-36)70-44-29-37(62(3)4)20-23-40(44)47(39)38-21-16-33(27-41(38)51(68)69)49(66)57-25-9-5-8-24-56-46(64)13-7-6-11-34-31-63(60-59-34)35-17-14-32(15-18-35)50(67)58-42(48(54)65)12-10-26-55-45(53)30-52/h14-23,27-29,31,42H,5-13,24-26,30H2,1-4H3,(H7-,53,54,55,56,57,58,64,65,66,67,68,69)/p+1/t42-/m0/s1.
What are the key properties of [9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 975.57 g/mol, XLogP of 4.97, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[5-[5-[1-[4-[[(2S)-1-amino-5-[(1-amino-2-chloroethylidene)amino]-1-oxopentan-2-yl]carbamoyl]phenyl]triazol-4-yl]pentanoylamino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 101429567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).