[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

C36H64N6O8 — CID 123781419

IUPAC[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
SMILESCCC(C)(CC)c1cc(O)n(CCCCCC(=O)NNC(=O)C(N)C(C)OC(=O)CCCN(C)C(C(=O)NC(C(C)=O)C(C)C)C(C)C)c1O
InChIInChI=1S/C36H64N6O8/c1-11-36(9,12-2)26-21-28(45)42(35(26)49)20-15-13-14-17-27(44)39-40-33(47)30(37)25(8)50-29(46)18-16-19-41(10)32(23(5)6)34(48)38-31(22(3)4)24(7)43/h21-23,25,30-32,45,49H,11-20,37H2,1-10H3,(H,38,48)(H,39,44)(H,40,47)
InChIKeySKWADKXLRCESED-UHFFFAOYSA-N
MW708.94 g/mol
LogP3.41
Rot. Bonds22

About [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

[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 (PubChem CID 123781419) has the molecular formula C36H64N6O8 and a molecular weight of 708.94 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123781419
Molecular FormulaC36H64N6O8
Molecular Weight708.94 g/mol
Exact Mass708.48
IUPAC Name[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
SMILESCCC(C)(CC)c1cc(O)n(CCCCCC(=O)NNC(=O)C(N)C(C)OC(=O)CCCN(C)C(C(=O)NC(C(C)=O)C(C)C)C(C)C)c1O
InChIInChI=1S/C36H64N6O8/c1-11-36(9,12-2)26-21-28(45)42(35(26)49)20-15-13-14-17-27(44)39-40-33(47)30(37)25(8)50-29(46)18-16-19-41(10)32(23(5)6)34(48)38-31(22(3)4)24(7)43/h21-23,25,30-32,45,49H,11-20,37H2,1-10H3,(H,38,48)(H,39,44)(H,40,47)
InChIKeySKWADKXLRCESED-UHFFFAOYSA-N
XLogP3.41
TPSA205.32 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.94
LogP ≤ 53.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)(CC)c1cc(O)n(CCCCCC(=O)NNC(=O)C(N)C(C)OC(=O)CCCN(C)C(C(=O)NC(C(C)=O)C(C)C)C(C)C)c1O.
What is the InChIKey of [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?
The InChIKey is SKWADKXLRCESED-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N6O8/c1-11-36(9,12-2)26-21-28(45)42(35(26)49)20-15-13-14-17-27(44)39-40-33(47)30(37)25(8)50-29(46)18-16-19-41(10)32(23(5)6)34(48)38-31(22(3)4)24(7)43/h21-23,25,30-32,45,49H,11-20,37H2,1-10H3,(H,38,48)(H,39,44)(H,40,47).
What are the key properties of [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?
[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 has a molecular weight of 708.94 g/mol, XLogP of 3.41, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123781419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).