N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

C29H32BrN11O6 — CID 139911013

IUPACN-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
SMILESC=C(Br)C(=O)Nc1ccn(C)c1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cn(C)c(C(=O)NCCC(N)=O)n3)n(C)c2)n(C)c1
InChIInChI=1S/C29H32BrN11O6/c1-15(30)25(43)35-18-7-9-38(2)23(18)28(46)34-17-11-19(39(3)13-17)26(44)33-16-10-20(40(4)12-16)27(45)37-22-14-41(5)24(36-22)29(47)32-8-6-21(31)42/h7,9-14H,1,6,8H2,2-5H3,(H2,31,42)(H,32,47)(H,33,44)(H,34,46)(H,35,43)(H,37,45)
InChIKeyDCFSWYJBTHMHAY-UHFFFAOYSA-N
MW710.55 g/mol
LogP1.64
Rot. Bonds12

About N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide

N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (PubChem CID 139911013) has the molecular formula C29H32BrN11O6 and a molecular weight of 710.55 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
PubChem CID139911013
Molecular FormulaC29H32BrN11O6
Molecular Weight710.55 g/mol
Exact Mass709.17
IUPAC NameN-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
SMILESC=C(Br)C(=O)Nc1ccn(C)c1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cn(C)c(C(=O)NCCC(N)=O)n3)n(C)c2)n(C)c1
InChIInChI=1S/C29H32BrN11O6/c1-15(30)25(43)35-18-7-9-38(2)23(18)28(46)34-17-11-19(39(3)13-17)26(44)33-16-10-20(40(4)12-16)27(45)37-22-14-41(5)24(36-22)29(47)32-8-6-21(31)42/h7,9-14H,1,6,8H2,2-5H3,(H2,31,42)(H,32,47)(H,33,44)(H,34,46)(H,35,43)(H,37,45)
InChIKeyDCFSWYJBTHMHAY-UHFFFAOYSA-N
XLogP1.64
TPSA221.20 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.55
LogP ≤ 51.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide (CID 139911013) is N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is C=C(Br)C(=O)Nc1ccn(C)c1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cn(C)c(C(=O)NCCC(N)=O)n3)n(C)c2)n(C)c1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
The InChIKey is DCFSWYJBTHMHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN11O6/c1-15(30)25(43)35-18-7-9-38(2)23(18)28(46)34-17-11-19(39(3)13-17)26(44)33-16-10-20(40(4)12-16)27(45)37-22-14-41(5)24(36-22)29(47)32-8-6-21(31)42/h7,9-14H,1,6,8H2,2-5H3,(H2,31,42)(H,32,47)(H,33,44)(H,34,46)(H,35,43)(H,37,45).
What are the key properties of N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide?
N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide has a molecular weight of 710.55 g/mol, XLogP of 1.64, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-[[4-[[4-[[3-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 139911013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).