2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C32H58N6O6 — CID 123714541

IUPAC2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
SMILESCCC(C)(CC)c1cc(O)n(CCCCCC(=O)NNC(=O)CCCN(C)C(C(=O)NC(C(=O)NC)C(C)C)C(C)C)c1O
InChIInChI=1S/C32H58N6O6/c1-10-32(7,11-2)23-20-26(41)38(31(23)44)19-14-12-13-16-24(39)35-36-25(40)17-15-18-37(9)28(22(5)6)30(43)34-27(21(3)4)29(42)33-8/h20-22,27-28,41,44H,10-19H2,1-9H3,(H,33,42)(H,34,43)(H,35,39)(H,36,40)
InChIKeyHIBGKQMUNGVLPN-UHFFFAOYSA-N
MW622.85 g/mol
LogP3.31
Rot. Bonds19

About 2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 123714541) has the molecular formula C32H58N6O6 and a molecular weight of 622.85 g/mol. Its IUPAC name is 2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
PubChem CID123714541
Molecular FormulaC32H58N6O6
Molecular Weight622.85 g/mol
Exact Mass622.44
IUPAC Name2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
SMILESCCC(C)(CC)c1cc(O)n(CCCCCC(=O)NNC(=O)CCCN(C)C(C(=O)NC(C(=O)NC)C(C)C)C(C)C)c1O
InChIInChI=1S/C32H58N6O6/c1-10-32(7,11-2)23-20-26(41)38(31(23)44)19-14-12-13-16-24(39)35-36-25(40)17-15-18-37(9)28(22(5)6)30(43)34-27(21(3)4)29(42)33-8/h20-22,27-28,41,44H,10-19H2,1-9H3,(H,33,42)(H,34,43)(H,35,39)(H,36,40)
InChIKeyHIBGKQMUNGVLPN-UHFFFAOYSA-N
XLogP3.31
TPSA165.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide with MolForge

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Related Compounds

[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145732
[2,5-dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145733
[2,5-Dihydroxy-3-(2-methylpropyl)pyrrol-1-yl]methyl-[4-methyl-2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 54145734
N-(2,6-diethyl-2,3,6-trimethylpiperidin-4-yl)-N'-(3-dodecyl-2,5-dihydroxypyrrol-1-yl)oxamide
CID 54546245
5-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)-N-(2-ethyl-3-methylbut-2-enyl)-3,3,5-trimethylhexanamide
CID 90984788
2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide
CID 123387043
[3-Amino-4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutan-2-yl] 4-[methyl-[3-methyl-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxobutan-2-yl]amino]butanoate
CID 123781419

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The IUPAC name of 2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 123714541) is 2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The canonical SMILES for 2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CCC(C)(CC)c1cc(O)n(CCCCCC(=O)NNC(=O)CCCN(C)C(C(=O)NC(C(=O)NC)C(C)C)C(C)C)c1O.
What is the InChIKey of 2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The InChIKey is HIBGKQMUNGVLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N6O6/c1-10-32(7,11-2)23-20-26(41)38(31(23)44)19-14-12-13-16-24(39)35-36-25(40)17-15-18-37(9)28(22(5)6)30(43)34-27(21(3)4)29(42)33-8/h20-22,27-28,41,44H,10-19H2,1-9H3,(H,33,42)(H,34,43)(H,35,39)(H,36,40).
What are the key properties of 2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 622.85 g/mol, XLogP of 3.31, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[2-[6-[2,5-dihydroxy-3-(3-methylpentan-3-yl)pyrrol-1-yl]hexanoyl]hydrazinyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 123714541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).