4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C40H45F5N14O7 — CID 10284568

IUPAC4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)CN)cn2C)cc1C(=O)NCCCCC(NC(=O)c1cc(NC(=O)c2cc(NC(=O)CN)cn2C)cn1C)C(=O)NNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40H45F5N14O7/c1-56-17-21(51-38(64)25-9-19(15-57(25)2)49-28(60)13-46)11-24(56)37(63)48-8-6-5-7-23(36(62)55-54-35-33(44)31(42)30(41)32(43)34(35)45)53-40(66)27-12-22(18-59(27)4)52-39(65)26-10-20(16-58(26)3)50-29(61)14-47/h9-12,15-18,23,54H,5-8,13-14,46-47H2,1-4H3,(H,48,63)(H,49,60)(H,50,61)(H,51,64)(H,52,65)(H,53,66)(H,55,62)
InChIKeyCRFIODCOQPFQHF-UHFFFAOYSA-N
MW928.88 g/mol
LogP1.88
Rot. Bonds19

About 4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide

4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 10284568) has the molecular formula C40H45F5N14O7 and a molecular weight of 928.88 g/mol. Its IUPAC name is 4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID10284568
Molecular FormulaC40H45F5N14O7
Molecular Weight928.88 g/mol
Exact Mass928.35
IUPAC Name4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)CN)cn2C)cc1C(=O)NCCCCC(NC(=O)c1cc(NC(=O)c2cc(NC(=O)CN)cn2C)cn1C)C(=O)NNc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C40H45F5N14O7/c1-56-17-21(51-38(64)25-9-19(15-57(25)2)49-28(60)13-46)11-24(56)37(63)48-8-6-5-7-23(36(62)55-54-35-33(44)31(42)30(41)32(43)34(35)45)53-40(66)27-12-22(18-59(27)4)52-39(65)26-10-20(16-58(26)3)50-29(61)14-47/h9-12,15-18,23,54H,5-8,13-14,46-47H2,1-4H3,(H,48,63)(H,49,60)(H,50,61)(H,51,64)(H,52,65)(H,53,66)(H,55,62)
InChIKeyCRFIODCOQPFQHF-UHFFFAOYSA-N
XLogP1.88
TPSA287.49 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.88
LogP ≤ 51.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-(4-pyren-1-ylbutylamino)hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 10148051
4-amino-N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 69176970
4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 14106661
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 101100175
N-[5-[[5-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 11434095
4-(4-aminobutanoylamino)-N-[5-[[5-[[2-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 15959173
N-[5-[[3-(4-aminobutylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[[4-[[4-[(4,5-dibromothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carboxamide
CID 10235038
4-(3-acetamidopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 20692572
3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide
CID 101065005
4-amino-N-[5-[[5-[2-(carbamoylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 142066067
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide
CID 59057978
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 10284568) is 4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)CN)cn2C)cc1C(=O)NCCCCC(NC(=O)c1cc(NC(=O)c2cc(NC(=O)CN)cn2C)cn1C)C(=O)NNc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is CRFIODCOQPFQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F5N14O7/c1-56-17-21(51-38(64)25-9-19(15-57(25)2)49-28(60)13-46)11-24(56)37(63)48-8-6-5-7-23(36(62)55-54-35-33(44)31(42)30(41)32(43)34(35)45)53-40(66)27-12-22(18-59(27)4)52-39(65)26-10-20(16-58(26)3)50-29(61)14-47/h9-12,15-18,23,54H,5-8,13-14,46-47H2,1-4H3,(H,48,63)(H,49,60)(H,50,61)(H,51,64)(H,52,65)(H,53,66)(H,55,62).
What are the key properties of 4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 928.88 g/mol, XLogP of 1.88, 19 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminoacetyl)amino]-N-[5-[[5-[[4-[[4-[(2-aminoacetyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-6-oxo-6-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10284568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).