N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C56H71BrN12O3S — CID 171105253

IUPACN-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(CN(N)/C=C(\N)CN2CCC(c3ccc4c(c3)C3(CCCCC3)c3nc(=O)c5c(Br)cccc5n3-4)CC2)NC(=O)C2CCCN2C(=O)C(N(N)/C=C(\N)C2CC2)C(C)(C)C)cc1
InChIInChI=1S/C56H71BrN12O3S/c1-34-49(73-33-62-34)38-17-15-37(16-18-38)44(63-51(70)47-12-9-25-67(47)53(72)50(55(2,3)4)68(61)31-43(59)36-13-14-36)32-66(60)30-40(58)29-65-26-21-35(22-27-65)39-19-20-45-41(28-39)56(23-6-5-7-24-56)54-64-52(71)48-42(57)10-8-11-46(48)69(45)54/h8,10-11,15-20,28,30-31,33,35-36,44,47,50H,5-7,9,12-14,21-27,29,32,58-61H2,1-4H3,(H,63,70)/b40-30-,43-31-
InChIKeyKCMUHQZFQAIKIO-WHILZQPVSA-N
MW1072.24 g/mol
LogP7.95
Rot. Bonds14

About N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 171105253) has the molecular formula C56H71BrN12O3S and a molecular weight of 1072.24 g/mol. Its IUPAC name is N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID171105253
Molecular FormulaC56H71BrN12O3S
Molecular Weight1072.24 g/mol
Exact Mass1070.47
IUPAC NameN-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(CN(N)/C=C(\N)CN2CCC(c3ccc4c(c3)C3(CCCCC3)c3nc(=O)c5c(Br)cccc5n3-4)CC2)NC(=O)C2CCCN2C(=O)C(N(N)/C=C(\N)C2CC2)C(C)(C)C)cc1
InChIInChI=1S/C56H71BrN12O3S/c1-34-49(73-33-62-34)38-17-15-37(16-18-38)44(63-51(70)47-12-9-25-67(47)53(72)50(55(2,3)4)68(61)31-43(59)36-13-14-36)32-66(60)30-40(58)29-65-26-21-35(22-27-65)39-19-20-45-41(28-39)56(23-6-5-7-24-56)54-64-52(71)48-42(57)10-8-11-46(48)69(45)54/h8,10-11,15-20,28,30-31,33,35-36,44,47,50H,5-7,9,12-14,21-27,29,32,58-61H2,1-4H3,(H,63,70)/b40-30-,43-31-
InChIKeyKCMUHQZFQAIKIO-WHILZQPVSA-N
XLogP7.95
TPSA210.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.24
LogP ≤ 57.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-(4-hydroxypiperidin-1-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;4'-chloro-10'-(1-methylpiperidin-4-yl)spiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-5'-one
CID 171105091
(2S,4R)-N-[(1R)-2-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]methyl]triazol-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 171104929
(2S,4R)-N-[(1S)-3-[4-[[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 171104805
(2S,4R)-1-[(2S)-2-[4-[4-[[4-(4'-chloro-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]-3-hydroxy-3-methylbutanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide
CID 171105555
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[[4-(5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-10'-yl)piperidin-1-yl]methyl]cyclohexyl]triazol-1-yl]butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-morpholin-4-ylethyl]pyrrolidine-2-carboxamide
CID 171104913
(2S,4R)-N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 178080433
1-[2-[[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]-N-[2-amino-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171105371
tert-butyl N-[(1S)-5-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]pentyl]carbamate
CID 176629169
tert-butyl N-[(1S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]carbamate
CID 176629086
1-[2-[[(Z)-2-amino-2-cyclohexylethenyl]amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]pyrrolidine-2-carboxamide
CID 171104822
(2S,4R)-N-[(1R,4S)-6-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-4-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]hexyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 172946503
(2S,4R)-1-[(2R)-2-[5-[2-[4-(4-chloro-7,7-dimethyl-5-oxoindolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]ethoxy]-2-methyl-2,3-dihydrooxepin-7-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171104637

Frequently Asked Questions

What is the IUPAC name of N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 171105253) is N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(CN(N)/C=C(\N)CN2CCC(c3ccc4c(c3)C3(CCCCC3)c3nc(=O)c5c(Br)cccc5n3-4)CC2)NC(=O)C2CCCN2C(=O)C(N(N)/C=C(\N)C2CC2)C(C)(C)C)cc1.
What is the InChIKey of N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KCMUHQZFQAIKIO-WHILZQPVSA-N. The full InChI is InChI=1S/C56H71BrN12O3S/c1-34-49(73-33-62-34)38-17-15-37(16-18-38)44(63-51(70)47-12-9-25-67(47)53(72)50(55(2,3)4)68(61)31-43(59)36-13-14-36)32-66(60)30-40(58)29-65-26-21-35(22-27-65)39-19-20-45-41(28-39)56(23-6-5-7-24-56)54-64-52(71)48-42(57)10-8-11-46(48)69(45)54/h8,10-11,15-20,28,30-31,33,35-36,44,47,50H,5-7,9,12-14,21-27,29,32,58-61H2,1-4H3,(H,63,70)/b40-30-,43-31-.
What are the key properties of N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?
N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1072.24 g/mol, XLogP of 7.95, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[amino-[(Z)-2-amino-3-[4-(4'-bromo-5'-oxospiro[cyclohexane-1,7'-indolo[1,2-a]quinazoline]-9'-yl)piperidin-1-yl]prop-1-enyl]amino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[2-[amino-[(Z)-2-amino-2-cyclopropylethenyl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171105253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).