5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C84H130N24O16 — CID 24803951

IUPAC5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILES[H]/N=C(\C)NCCCC(NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(N)CCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)CNC(=O)CCCCCNC(=O)[C@H]1OC[C@H](O)[C@@H]1O
InChIInChI=1S/C84H130N24O16/c1-48(85)92-36-15-22-62(68(109)46-100-72(111)28-12-11-13-35-99-83(120)75-74(112)69(110)47-123-75)101-78(115)64(24-17-38-94-50(3)87)103-80(117)66(26-19-40-96-52(5)89)105-82(119)67(27-20-41-97-53(6)90)106-81(118)65(25-18-39-95-51(4)88)104-79(116)63(23-16-37-93-49(2)86)102-77(114)61(91)21-14-42-98-76(113)54-29-32-57(60(43-54)84(121)122)73-58-33-30-55(107(7)8)44-70(58)124-71-45-56(108(9)10)31-34-59(71)73/h29-34,43-45,61-67,69,74-75,110,112H,11-28,35-42,46-47,91H2,1-10H3,(H21-,85,86,87,88,89,90,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,111,113,114,115,116,117,118,119,120,121,122)/t61?,62?,63?,64?,65?,66?,67?,69-,74-,75-/m0/s1
InChIKeyKLXQIDMIANVVPH-VGJGBCAWSA-N
MW1732.12 g/mol
LogP-0.90
Rot. Bonds54

About 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 24803951) has the molecular formula C84H130N24O16 and a molecular weight of 1732.12 g/mol. Its IUPAC name is 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID24803951
Molecular FormulaC84H130N24O16
Molecular Weight1732.12 g/mol
Exact Mass1731.01
IUPAC Name5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILES[H]/N=C(\C)NCCCC(NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(N)CCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)CNC(=O)CCCCCNC(=O)[C@H]1OC[C@H](O)[C@@H]1O
InChIInChI=1S/C84H130N24O16/c1-48(85)92-36-15-22-62(68(109)46-100-72(111)28-12-11-13-35-99-83(120)75-74(112)69(110)47-123-75)101-78(115)64(24-17-38-94-50(3)87)103-80(117)66(26-19-40-96-52(5)89)105-82(119)67(27-20-41-97-53(6)90)106-81(118)65(25-18-39-95-51(4)88)104-79(116)63(23-16-37-93-49(2)86)102-77(114)61(91)21-14-42-98-76(113)54-29-32-57(60(43-54)84(121)122)73-58-33-30-55(107(7)8)44-70(58)124-71-45-56(108(9)10)31-34-59(71)73/h29-34,43-45,61-67,69,74-75,110,112H,11-28,35-42,46-47,91H2,1-10H3,(H21-,85,86,87,88,89,90,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,111,113,114,115,116,117,118,119,120,121,122)/t61?,62?,63?,64?,65?,66?,67?,69-,74-,75-/m0/s1
InChIKeyKLXQIDMIANVVPH-VGJGBCAWSA-N
XLogP-0.90
TPSA629.48 Ų
H-Bond Donors24
H-Bond Acceptors24
Rotatable Bonds54
Heavy Atoms124
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.12
LogP ≤ 5-0.90
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 24803951) is 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is [H]/N=C(\C)NCCCC(NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(CCCN/C(C)=N/[H])NC(=O)C(N)CCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)CNC(=O)CCCCCNC(=O)[C@H]1OC[C@H](O)[C@@H]1O.
What is the InChIKey of 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is KLXQIDMIANVVPH-VGJGBCAWSA-N. The full InChI is InChI=1S/C84H130N24O16/c1-48(85)92-36-15-22-62(68(109)46-100-72(111)28-12-11-13-35-99-83(120)75-74(112)69(110)47-123-75)101-78(115)64(24-17-38-94-50(3)87)103-80(117)66(26-19-40-96-52(5)89)105-82(119)67(27-20-41-97-53(6)90)106-81(118)65(25-18-39-95-51(4)88)104-79(116)63(23-16-37-93-49(2)86)102-77(114)61(91)21-14-42-98-76(113)54-29-32-57(60(43-54)84(121)122)73-58-33-30-55(107(7)8)44-70(58)124-71-45-56(108(9)10)31-34-59(71)73/h29-34,43-45,61-67,69,74-75,110,112H,11-28,35-42,46-47,91H2,1-10H3,(H21-,85,86,87,88,89,90,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,111,113,114,115,116,117,118,119,120,121,122)/t61?,62?,63?,64?,65?,66?,67?,69-,74-,75-/m0/s1.
What are the key properties of 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1732.12 g/mol, XLogP of -0.90, 54 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-amino-5-[[1-[[1-[[1-[[1-[[1-[[1-[6-[[(2S,3S,4S)-3,4-dihydroxyoxolane-2-carbonyl]amino]hexanoylamino]-6-(ethanimidoylamino)-2-oxohexan-3-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-(ethanimidoylamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 24803951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).