5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane

C53H80ClN15O9S2 — CID 168967357

IUPAC5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane
SMILESC=O.CC(C)NC(=O)CNC(=O)CCCCCN1C(=O)CC(S)C1=O.CCC.CCCCCC.CO.Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NCCCCNC(=O)c4ccc(NC=O)cc4-c4nn[nH]n4)s3)ccc2n1
InChIInChI=1S/C27H27ClN12O3S.C15H25N3O4S.C6H14.C3H8.CH4O.CH2O/c28-22-14(3-6-18-21(22)23(29)36-27(30)35-18)12-33-20-8-7-19(44-20)26(43)32-10-2-1-9-31-25(42)16-5-4-15(34-13-41)11-17(16)24-37-39-40-38-24;1-10(2)17-13(20)9-16-12(19)6-4-3-5-7-18-14(21)8-11(23)15(18)22;1-3-5-6-4-2;1-3-2;2*1-2/h3-8,11,13,33H,1-2,9-10,12H2,(H,31,42)(H,32,43)(H,34,41)(H4,29,30,35,36)(H,37,38,39,40);10-11,23H,3-9H2,1-2H3,(H,16,19)(H,17,20);3-6H2,1-2H3;3H2,1-2H3;2H,1H3;1H2
InChIKeyCJEUVVYNJHDSET-UHFFFAOYSA-N
MW1170.91 g/mol
LogP6.48
Rot. Bonds25

About 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane

5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane (PubChem CID 168967357) has the molecular formula C53H80ClN15O9S2 and a molecular weight of 1170.91 g/mol. Its IUPAC name is 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane.

Molecular Properties

Compound Name5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane
PubChem CID168967357
Molecular FormulaC53H80ClN15O9S2
Molecular Weight1170.91 g/mol
Exact Mass1169.54
IUPAC Name5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane
SMILESC=O.CC(C)NC(=O)CNC(=O)CCCCCN1C(=O)CC(S)C1=O.CCC.CCCCCC.CO.Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NCCCCNC(=O)c4ccc(NC=O)cc4-c4nn[nH]n4)s3)ccc2n1
InChIInChI=1S/C27H27ClN12O3S.C15H25N3O4S.C6H14.C3H8.CH4O.CH2O/c28-22-14(3-6-18-21(22)23(29)36-27(30)35-18)12-33-20-8-7-19(44-20)26(43)32-10-2-1-9-31-25(42)16-5-4-15(34-13-41)11-17(16)24-37-39-40-38-24;1-10(2)17-13(20)9-16-12(19)6-4-3-5-7-18-14(21)8-11(23)15(18)22;1-3-5-6-4-2;1-3-2;2*1-2/h3-8,11,13,33H,1-2,9-10,12H2,(H,31,42)(H,32,43)(H,34,41)(H4,29,30,35,36)(H,37,38,39,40);10-11,23H,3-9H2,1-2H3,(H,16,19)(H,17,20);3-6H2,1-2H3;3H2,1-2H3;2H,1H3;1H2
InChIKeyCJEUVVYNJHDSET-UHFFFAOYSA-N
XLogP6.48
TPSA364.49 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001170.91
LogP ≤ 56.48
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane with MolForge

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Related Compounds

5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide
CID 168967358
(2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
CID 165045835
(2R)-5-[[4-tert-butyl-2-(3H-1,2,4-triazol-5-yl)benzoyl]amino]-2-[2-[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophen-2-yl]-2-oxoethyl]pentanoic acid
CID 165051065
(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
CID 167022892
4-formamido-2-hydroxy-N-tetradecylbenzamide
CID 10474688
(2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid
CID 167023361
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanamide
CID 145439399
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
N-[2-[[2-[[(2S)-1-[[2-[2-(2-amino-2-oxoethoxy)ethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[3-(3-methylpentan-3-yl)-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 163910303
5-chloro-2-fluoro-N-octylbenzamide
CID 113337139
(3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 171621751

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane?
The IUPAC name of 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane (CID 168967357) is 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane.
What is the SMILES notation for 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane?
The canonical SMILES for 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane is C=O.CC(C)NC(=O)CNC(=O)CCCCCN1C(=O)CC(S)C1=O.CCC.CCCCCC.CO.Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NCCCCNC(=O)c4ccc(NC=O)cc4-c4nn[nH]n4)s3)ccc2n1.
What is the InChIKey of 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane?
The InChIKey is CJEUVVYNJHDSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN12O3S.C15H25N3O4S.C6H14.C3H8.CH4O.CH2O/c28-22-14(3-6-18-21(22)23(29)36-27(30)35-18)12-33-20-8-7-19(44-20)26(43)32-10-2-1-9-31-25(42)16-5-4-15(34-13-41)11-17(16)24-37-39-40-38-24;1-10(2)17-13(20)9-16-12(19)6-4-3-5-7-18-14(21)8-11(23)15(18)22;1-3-5-6-4-2;1-3-2;2*1-2/h3-8,11,13,33H,1-2,9-10,12H2,(H,31,42)(H,32,43)(H,34,41)(H4,29,30,35,36)(H,37,38,39,40);10-11,23H,3-9H2,1-2H3,(H,16,19)(H,17,20);3-6H2,1-2H3;3H2,1-2H3;2H,1H3;1H2.
What are the key properties of 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane?
5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane has a molecular weight of 1170.91 g/mol, XLogP of 6.48, 25 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane is sourced from PubChem (CID 168967357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).