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

C54H61N13O7 — CID 10148051

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-(4-pyren-1-ylbutylamino)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)NCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C54H61N13O7/c1-64-30-38(61-52(72)43-22-36(28-65(43)2)59-46(68)26-55)24-42(64)51(71)58-21-8-6-13-41(63-54(74)45-25-39(31-67(45)4)62-53(73)44-23-37(29-66(44)3)60-47(69)27-56)50(70)57-20-7-5-10-32-14-15-35-17-16-33-11-9-12-34-18-19-40(32)49(35)48(33)34/h9,11-12,14-19,22-25,28-31,41H,5-8,10,13,20-21,26-27,55-56H2,1-4H3,(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,72)(H,62,73)(H,63,74)
InChIKeyBKJAOOTVZDELKM-UHFFFAOYSA-N
MW1004.17 g/mol
LogP5.07
Rot. Bonds22

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-(4-pyren-1-ylbutylamino)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-(4-pyren-1-ylbutylamino)hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 10148051) has the molecular formula C54H61N13O7 and a molecular weight of 1004.17 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-(4-pyren-1-ylbutylamino)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-(4-pyren-1-ylbutylamino)hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID10148051
Molecular FormulaC54H61N13O7
Molecular Weight1004.17 g/mol
Exact Mass1003.48
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-(4-pyren-1-ylbutylamino)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)NCCCCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C54H61N13O7/c1-64-30-38(61-52(72)43-22-36(28-65(43)2)59-46(68)26-55)24-42(64)51(71)58-21-8-6-13-41(63-54(74)45-25-39(31-67(45)4)62-53(73)44-23-37(29-66(44)3)60-47(69)27-56)50(70)57-20-7-5-10-32-14-15-35-17-16-33-11-9-12-34-18-19-40(32)49(35)48(33)34/h9,11-12,14-19,22-25,28-31,41H,5-8,10,13,20-21,26-27,55-56H2,1-4H3,(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,72)(H,62,73)(H,63,74)
InChIKeyBKJAOOTVZDELKM-UHFFFAOYSA-N
XLogP5.07
TPSA275.46 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001004.17
LogP ≤ 55.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-(4-pyren-1-ylbutylamino)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-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 10284568
4-amino-N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 69176970
N-[(5S)-6-[3-[[(2S)-2,6-bis[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]hexanoyl]amino]propylamino]-5-[(1-hydroxy-6-oxopyridine-2-carbonyl)amino]-6-oxohexyl]-1-hydroxy-6-oxopyridine-2-carboxamide
CID 102300785
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 101100175
3-[[4-[[4-[[4-[[2-[3-[2-(hydroxyamino)-2-oxoethyl]phenyl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-dimethylazanium chloride
CID 10628448
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
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
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
N-[(2S)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]-4-pyren-1-ylbutanamide
CID 6723013
N-prop-2-ynyl-5-pyren-1-ylpentanamide
CID 102019675
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-(6-aminohexylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 11434095

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-(4-pyren-1-ylbutylamino)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-(4-pyren-1-ylbutylamino)hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 10148051) 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-(4-pyren-1-ylbutylamino)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-(4-pyren-1-ylbutylamino)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-(4-pyren-1-ylbutylamino)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)NCCCCc1ccc2ccc3cccc4ccc1c2c34.
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-(4-pyren-1-ylbutylamino)hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is BKJAOOTVZDELKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61N13O7/c1-64-30-38(61-52(72)43-22-36(28-65(43)2)59-46(68)26-55)24-42(64)51(71)58-21-8-6-13-41(63-54(74)45-25-39(31-67(45)4)62-53(73)44-23-37(29-66(44)3)60-47(69)27-56)50(70)57-20-7-5-10-32-14-15-35-17-16-33-11-9-12-34-18-19-40(32)49(35)48(33)34/h9,11-12,14-19,22-25,28-31,41H,5-8,10,13,20-21,26-27,55-56H2,1-4H3,(H,57,70)(H,58,71)(H,59,68)(H,60,69)(H,61,72)(H,62,73)(H,63,74).
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-(4-pyren-1-ylbutylamino)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-(4-pyren-1-ylbutylamino)hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 1004.17 g/mol, XLogP of 5.07, 22 rotatable bonds, 9 hydrogen bond donors, and 13 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-(4-pyren-1-ylbutylamino)hexyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10148051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).