4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride

C24H30BrClN10O4 — CID 45259804

IUPAC4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESC=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN=C(N)N)n(C)c3)n(C)c2)n(C)c1.Cl
InChIInChI=1S/C24H29BrN10O4.ClH/c1-13(25)20(36)30-14-8-18(34(3)10-14)22(38)32-16-9-19(35(4)12-16)23(39)31-15-7-17(33(2)11-15)21(37)28-5-6-29-24(26)27;/h7-12H,1,5-6H2,2-4H3,(H,28,37)(H,30,36)(H,31,39)(H,32,38)(H4,26,27,29);1H
InChIKeyVSNUIXUPIGNSEM-UHFFFAOYSA-N
MW637.93 g/mol
LogP1.48
Rot. Bonds10

About 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride

4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride (PubChem CID 45259804) has the molecular formula C24H30BrClN10O4 and a molecular weight of 637.93 g/mol. Its IUPAC name is 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
PubChem CID45259804
Molecular FormulaC24H30BrClN10O4
Molecular Weight637.93 g/mol
Exact Mass636.13
IUPAC Name4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
SMILESC=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN=C(N)N)n(C)c3)n(C)c2)n(C)c1.Cl
InChIInChI=1S/C24H29BrN10O4.ClH/c1-13(25)20(36)30-14-8-18(34(3)10-14)22(38)32-16-9-19(35(4)12-16)23(39)31-15-7-17(33(2)11-15)21(37)28-5-6-29-24(26)27;/h7-12H,1,5-6H2,2-4H3,(H,28,37)(H,30,36)(H,31,39)(H,32,38)(H4,26,27,29);1H
InChIKeyVSNUIXUPIGNSEM-UHFFFAOYSA-N
XLogP1.48
TPSA195.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.93
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 6918408
4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[4-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 45260954
4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[3-(diaminomethylideneamino)propyl]-1-methylpyrrole-2-carboxamide
CID 10305013
4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 10190397
4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)butyl]-1-methylpyrrole-2-carboxamide
CID 142656974
3-(2-chloroprop-2-enoylamino)-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrazole-5-carboxamide
CID 57295848
4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methyl-N-[3-(methylamino)-3-methyliminopropyl]pyrrole-2-carboxamide
CID 11343135
4-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 142656969
N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide
CID 59682177
4-[[4-[2-chloroethyl(ethyl)amino]benzoyl]amino]-N-[5-[[5-[2-(diaminomethylideneamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 45261265
4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 85397824
N-[5-[[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-3-(2-bromoprop-2-enoylamino)-1-methylpyrazole-5-carboxamide;hydrochloride
CID 10190615

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride?
The IUPAC name of 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride (CID 45259804) is 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride is C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCN=C(N)N)n(C)c3)n(C)c2)n(C)c1.Cl.
What is the InChIKey of 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride?
The InChIKey is VSNUIXUPIGNSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN10O4.ClH/c1-13(25)20(36)30-14-8-18(34(3)10-14)22(38)32-16-9-19(35(4)12-16)23(39)31-15-7-17(33(2)11-15)21(37)28-5-6-29-24(26)27;/h7-12H,1,5-6H2,2-4H3,(H,28,37)(H,30,36)(H,31,39)(H,32,38)(H4,26,27,29);1H.
What are the key properties of 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride?
4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 637.93 g/mol, XLogP of 1.48, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 45259804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).