[9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium

C104H148ClFN37O15S+ — CID 122184607

IUPAC[9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(N=[N+]=[N-])cc1)NC(=O)CCCCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCCNC(=O)c1ccc(C2c3ccc(N(C)C)cc3OC3=CC(=[N+](C)C)C=CC32)c(C(=O)O)c1)C(N)=O
InChIInChI=1S/C104H147ClFN37O15S/c1-142(2)63-35-38-67-80(56-63)158-81-57-64(143(3)4)36-39-68(81)84(67)66-37-32-60(55-69(66)95(154)155)87(146)121-44-9-7-20-71(86(107)145)132-88(147)72(21-12-46-123-97(108)109)133-89(148)73(22-13-47-124-98(110)111)134-90(149)74(23-14-48-125-99(112)113)135-91(150)75(24-15-49-126-100(114)115)136-92(151)76(25-16-50-127-101(116)117)137-93(152)77(26-17-51-128-102(118)119)138-94(153)78(54-59-30-33-61(34-31-59)140-141-120)131-83(144)29-6-5-8-45-122-96(156)104(58-62-18-10-28-82(130-62)139-103-129-52-53-159-103)42-40-65(41-43-104)157-79-27-11-19-70(105)85(79)106/h10-11,18-19,27-28,30-39,52-53,55-57,65,67,71-78,84H,5-9,12-17,20-26,29,40-51,54,58H2,1-4H3,(H37-,107,108,109,110,111,112,113,114,115,116,117,118,119,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,144,145,146,147,148,149,150,151,152,153,154,155,156)/p+1/t65?,67?,71-,72+,73+,74+,75+,76+,77+,78+,84?,104?/m1/s1
InChIKeyLWVULLNCBHWMOG-QAVFEHLWSA-O
MW2243.09 g/mol
LogP3.10
Rot. Bonds65

About [9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium

[9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium (PubChem CID 122184607) has the molecular formula C104H148ClFN37O15S+ and a molecular weight of 2243.09 g/mol. Its IUPAC name is [9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium
PubChem CID122184607
Molecular FormulaC104H148ClFN37O15S+
Molecular Weight2243.09 g/mol
Exact Mass2241.13
IUPAC Name[9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium
SMILES[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(N=[N+]=[N-])cc1)NC(=O)CCCCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCCNC(=O)c1ccc(C2c3ccc(N(C)C)cc3OC3=CC(=[N+](C)C)C=CC32)c(C(=O)O)c1)C(N)=O
InChIInChI=1S/C104H147ClFN37O15S/c1-142(2)63-35-38-67-80(56-63)158-81-57-64(143(3)4)36-39-68(81)84(67)66-37-32-60(55-69(66)95(154)155)87(146)121-44-9-7-20-71(86(107)145)132-88(147)72(21-12-46-123-97(108)109)133-89(148)73(22-13-47-124-98(110)111)134-90(149)74(23-14-48-125-99(112)113)135-91(150)75(24-15-49-126-100(114)115)136-92(151)76(25-16-50-127-101(116)117)137-93(152)77(26-17-51-128-102(118)119)138-94(153)78(54-59-30-33-61(34-31-59)140-141-120)131-83(144)29-6-5-8-45-122-96(156)104(58-62-18-10-28-82(130-62)139-103-129-52-53-159-103)42-40-65(41-43-104)157-79-27-11-19-70(105)85(79)106/h10-11,18-19,27-28,30-39,52-53,55-57,65,67,71-78,84H,5-9,12-17,20-26,29,40-51,54,58H2,1-4H3,(H37-,107,108,109,110,111,112,113,114,115,116,117,118,119,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,144,145,146,147,148,149,150,151,152,153,154,155,156)/p+1/t65?,67?,71-,72+,73+,74+,75+,76+,77+,78+,84?,104?/m1/s1
InChIKeyLWVULLNCBHWMOG-QAVFEHLWSA-O
XLogP3.10
TPSA854.07 Ų
H-Bond Donors31
H-Bond Acceptors26
Rotatable Bonds65
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002243.09
LogP ≤ 53.10
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1026

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': 'imine_1', 'substructure': 'N/A'}

Analyze [9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium (CID 122184607) is [9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(N=[N+]=[N-])cc1)NC(=O)CCCCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCCNC(=O)c1ccc(C2c3ccc(N(C)C)cc3OC3=CC(=[N+](C)C)C=CC32)c(C(=O)O)c1)C(N)=O.
What is the InChIKey of [9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium?
The InChIKey is LWVULLNCBHWMOG-QAVFEHLWSA-O. The full InChI is InChI=1S/C104H147ClFN37O15S/c1-142(2)63-35-38-67-80(56-63)158-81-57-64(143(3)4)36-39-68(81)84(67)66-37-32-60(55-69(66)95(154)155)87(146)121-44-9-7-20-71(86(107)145)132-88(147)72(21-12-46-123-97(108)109)133-89(148)73(22-13-47-124-98(110)111)134-90(149)74(23-14-48-125-99(112)113)135-91(150)75(24-15-49-126-100(114)115)136-92(151)76(25-16-50-127-101(116)117)137-93(152)77(26-17-51-128-102(118)119)138-94(153)78(54-59-30-33-61(34-31-59)140-141-120)131-83(144)29-6-5-8-45-122-96(156)104(58-62-18-10-28-82(130-62)139-103-129-52-53-159-103)42-40-65(41-43-104)157-79-27-11-19-70(105)85(79)106/h10-11,18-19,27-28,30-39,52-53,55-57,65,67,71-78,84H,5-9,12-17,20-26,29,40-51,54,58H2,1-4H3,(H37-,107,108,109,110,111,112,113,114,115,116,117,118,119,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,144,145,146,147,148,149,150,151,152,153,154,155,156)/p+1/t65?,67?,71-,72+,73+,74+,75+,76+,77+,78+,84?,104?/m1/s1.
What are the key properties of [9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium?
[9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium has a molecular weight of 2243.09 g/mol, XLogP of 3.10, 65 rotatable bonds, 31 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-[[(5R)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-azidophenyl)-2-[6-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]hexanoylamino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 122184607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).