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

C32H39BrN12O5 — CID 142656974

IUPAC4-[[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
SMILESC=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC(CC)N=C(N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C32H39BrN12O5/c1-7-18(41-32(34)35)12-36-28(47)23-8-20(14-42(23)3)38-30(49)25-10-22(16-44(25)5)40-31(50)26-11-21(15-45(26)6)39-29(48)24-9-19(13-43(24)4)37-27(46)17(2)33/h8-11,13-16,18H,2,7,12H2,1,3-6H3,(H,36,47)(H,37,46)(H,38,49)(H,39,48)(H,40,50)(H4,34,35,41)
InChIKeyFCKWBDAFMDZQOR-UHFFFAOYSA-N
MW751.65 g/mol
LogP2.43
Rot. Bonds13

About 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

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 (PubChem CID 142656974) has the molecular formula C32H39BrN12O5 and a molecular weight of 751.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID142656974
Molecular FormulaC32H39BrN12O5
Molecular Weight751.65 g/mol
Exact Mass750.23
IUPAC Name4-[[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
SMILESC=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC(CC)N=C(N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C32H39BrN12O5/c1-7-18(41-32(34)35)12-36-28(47)23-8-20(14-42(23)3)38-30(49)25-10-22(16-44(25)5)40-31(50)26-11-21(15-45(26)6)39-29(48)24-9-19(13-43(24)4)37-27(46)17(2)33/h8-11,13-16,18H,2,7,12H2,1,3-6H3,(H,36,47)(H,37,46)(H,38,49)(H,39,48)(H,40,50)(H4,34,35,41)
InChIKeyFCKWBDAFMDZQOR-UHFFFAOYSA-N
XLogP2.43
TPSA229.62 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.65
LogP ≤ 52.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Br)C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCC(CC)N=C(N)N)n(C)c4)n(C)c3)n(C)c2)n(C)c1.
What is the InChIKey of 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?
The InChIKey is FCKWBDAFMDZQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN12O5/c1-7-18(41-32(34)35)12-36-28(47)23-8-20(14-42(23)3)38-30(49)25-10-22(16-44(25)5)40-31(50)26-11-21(15-45(26)6)39-29(48)24-9-19(13-43(24)4)37-27(46)17(2)33/h8-11,13-16,18H,2,7,12H2,1,3-6H3,(H,36,47)(H,37,46)(H,38,49)(H,39,48)(H,40,50)(H4,34,35,41).
What are the key properties of 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?
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 has a molecular weight of 751.65 g/mol, XLogP of 2.43, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142656974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).