6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide

C44H59N15O7 — CID 10485951

IUPAC6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCNC(=O)CCCNC(=O)[C@H](Cc4cnc[nH]4)NC(=O)c4cccc(CNCCN)n4)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C44H59N15O7/c1-5-9-39(61)53-30-19-36(58(3)24-30)43(65)55-32-21-37(59(4)26-32)44(66)54-31-20-35(57(2)25-31)42(64)50-16-8-15-48-38(60)12-7-14-49-40(62)34(18-29-23-47-27-51-29)56-41(63)33-11-6-10-28(52-33)22-46-17-13-45/h6,10-11,19-21,23-27,34,46H,5,7-9,12-18,22,45H2,1-4H3,(H,47,51)(H,48,60)(H,49,62)(H,50,64)(H,53,61)(H,54,66)(H,55,65)(H,56,63)/t34-/m0/s1
InChIKeyVIJWXDHQZVDRRF-UMSFTDKQSA-N
MW910.05 g/mol
LogP1.29
Rot. Bonds25

About 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide

6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 10485951) has the molecular formula C44H59N15O7 and a molecular weight of 910.05 g/mol. Its IUPAC name is 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID10485951
Molecular FormulaC44H59N15O7
Molecular Weight910.05 g/mol
Exact Mass909.47
IUPAC Name6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCNC(=O)CCCNC(=O)[C@H](Cc4cnc[nH]4)NC(=O)c4cccc(CNCCN)n4)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C44H59N15O7/c1-5-9-39(61)53-30-19-36(58(3)24-30)43(65)55-32-21-37(59(4)26-32)44(66)54-31-20-35(57(2)25-31)42(64)50-16-8-15-48-38(60)12-7-14-49-40(62)34(18-29-23-47-27-51-29)56-41(63)33-11-6-10-28(52-33)22-46-17-13-45/h6,10-11,19-21,23-27,34,46H,5,7-9,12-18,22,45H2,1-4H3,(H,47,51)(H,48,60)(H,49,62)(H,50,64)(H,53,61)(H,54,66)(H,55,65)(H,56,63)/t34-/m0/s1
InChIKeyVIJWXDHQZVDRRF-UMSFTDKQSA-N
XLogP1.29
TPSA298.11 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.05
LogP ≤ 51.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

trans-(1R,2R)-1-N-[2-[[(2S)-2-[[6-[(2-aminoethylamino)methyl]pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethyl]-2-N-[2-[[4-[[4-(butanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]cyclopropane-1,2-dicarboxamide
CID 10033483
(2S)-2-(3-aminopropanoylamino)-N-hexyl-3-(1H-imidazol-5-yl)propanamide
CID 50942618
N-[1-(3-aminopropylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 16657359
N-[(2S)-1-(5-aminopentylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-(octadecylamino)butanamide
CID 11556284
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
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
2-[[1-carboxy-5-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[5-[4-[(pentanoylamino)methyl]triazol-1-yl]pentanoylamino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 155322998
N-[3-(1H-imidazol-5-yl)-1-[[(E)-octadec-9-enyl]amino]-1-oxopropan-2-yl]octadecanamide
CID 59866761
3-[[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]propyl nitrate
CID 66571938
(9Z,12Z)-N-[3-(1H-imidazol-5-yl)-1-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]-1-oxopropan-2-yl]octadeca-9,12-dienamide
CID 70937582
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
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 101100175

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 10485951) is 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide is CCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCNC(=O)CCCNC(=O)[C@H](Cc4cnc[nH]4)NC(=O)c4cccc(CNCCN)n4)n(C)c3)n(C)c2)n(C)c1.
What is the InChIKey of 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is VIJWXDHQZVDRRF-UMSFTDKQSA-N. The full InChI is InChI=1S/C44H59N15O7/c1-5-9-39(61)53-30-19-36(58(3)24-30)43(65)55-32-21-37(59(4)26-32)44(66)54-31-20-35(57(2)25-31)42(64)50-16-8-15-48-38(60)12-7-14-49-40(62)34(18-29-23-47-27-51-29)56-41(63)33-11-6-10-28(52-33)22-46-17-13-45/h6,10-11,19-21,23-27,34,46H,5,7-9,12-18,22,45H2,1-4H3,(H,47,51)(H,48,60)(H,49,62)(H,50,64)(H,53,61)(H,54,66)(H,55,65)(H,56,63)/t34-/m0/s1.
What are the key properties of 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide?
6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 910.05 g/mol, XLogP of 1.29, 25 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 10485951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).