2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid

C26H38N4O5 — CID 22953222

IUPAC2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid
SMILESCCCCC(CCCCCNC(=O)c1cc2cc(/C(N)=N/C(=O)OC(C)(C)C)ccc2[nH]1)C(=O)O
InChIInChI=1S/C26H38N4O5/c1-5-6-10-17(24(32)33)11-8-7-9-14-28-23(31)21-16-19-15-18(12-13-20(19)29-21)22(27)30-25(34)35-26(2,3)4/h12-13,15-17,29H,5-11,14H2,1-4H3,(H,28,31)(H,32,33)(H2,27,30,34)
InChIKeyWGKXCBDABJMGED-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.99
Rot. Bonds12

About 2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid

2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid (PubChem CID 22953222) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid
PubChem CID22953222
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Name2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid
SMILESCCCCC(CCCCCNC(=O)c1cc2cc(/C(N)=N/C(=O)OC(C)(C)C)ccc2[nH]1)C(=O)O
InChIInChI=1S/C26H38N4O5/c1-5-6-10-17(24(32)33)11-8-7-9-14-28-23(31)21-16-19-15-18(12-13-20(19)29-21)22(27)30-25(34)35-26(2,3)4/h12-13,15-17,29H,5-11,14H2,1-4H3,(H,28,31)(H,32,33)(H2,27,30,34)
InChIKeyWGKXCBDABJMGED-UHFFFAOYSA-N
XLogP4.99
TPSA146.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate
CID 10574660
ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate
CID 23228296
tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate
CID 10741349
5-N,5-N-dimethyl-2-N-propyl-1H-indole-2,5-dicarboxamide
CID 159082495
5-N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-2-N-[2-[2-[(N'-methylcarbamimidoyl)amino]ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
CID 10461697
tert-butyl N-[(4R)-5-[[5-(4-fluorophenyl)-1H-indole-2-carbonyl]amino]-4-methylpentyl]carbamate
CID 159505362
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
5-bromo-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide
CID 39983958
tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate
CID 11696385
CID 131885807
CID 131885807

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid?
The IUPAC name of 2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid (CID 22953222) is 2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid?
The canonical SMILES for 2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid is CCCCC(CCCCCNC(=O)c1cc2cc(/C(N)=N/C(=O)OC(C)(C)C)ccc2[nH]1)C(=O)O.
What is the InChIKey of 2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid?
The InChIKey is WGKXCBDABJMGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-5-6-10-17(24(32)33)11-8-7-9-14-28-23(31)21-16-19-15-18(12-13-20(19)29-21)22(27)30-25(34)35-26(2,3)4/h12-13,15-17,29H,5-11,14H2,1-4H3,(H,28,31)(H,32,33)(H2,27,30,34).
What are the key properties of 2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid?
2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid has a molecular weight of 486.61 g/mol, XLogP of 4.99, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 22953222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).