2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid

C33H55N5O7 — CID 176995153

IUPAC2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid
SMILESC=C(C)/C=C\C(=C)CCCC(=O)NC(CCC(=C)O)C(=O)NC(CC(=O)NC(CCCCNC(C)C)C(=O)NC(C)C)C(=O)O
InChIInChI=1S/C33H55N5O7/c1-21(2)15-16-24(7)12-11-14-29(40)36-27(18-17-25(8)39)32(43)38-28(33(44)45)20-30(41)37-26(31(42)35-23(5)6)13-9-10-19-34-22(3)4/h15-16,22-23,26-28,34,39H,1,7-14,17-20H2,2-6H3,(H,35,42)(H,36,40)(H,37,41)(H,38,43)(H,44,45)/b16-15-
InChIKeyCHJAILWYEITLIR-NXVVXOECSA-N
MW633.83 g/mol
LogP3.32
Rot. Bonds24

About 2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid

2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid (PubChem CID 176995153) has the molecular formula C33H55N5O7 and a molecular weight of 633.83 g/mol. Its IUPAC name is 2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid
PubChem CID176995153
Molecular FormulaC33H55N5O7
Molecular Weight633.83 g/mol
Exact Mass633.41
IUPAC Name2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid
SMILESC=C(C)/C=C\C(=C)CCCC(=O)NC(CCC(=C)O)C(=O)NC(CC(=O)NC(CCCCNC(C)C)C(=O)NC(C)C)C(=O)O
InChIInChI=1S/C33H55N5O7/c1-21(2)15-16-24(7)12-11-14-29(40)36-27(18-17-25(8)39)32(43)38-28(33(44)45)20-30(41)37-26(31(42)35-23(5)6)13-9-10-19-34-22(3)4/h15-16,22-23,26-28,34,39H,1,7-14,17-20H2,2-6H3,(H,35,42)(H,36,40)(H,37,41)(H,38,43)(H,44,45)/b16-15-
InChIKeyCHJAILWYEITLIR-NXVVXOECSA-N
XLogP3.32
TPSA185.96 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.83
LogP ≤ 53.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-carboxy-3-[[6-(methylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]amino]-3-oxopropyl]amino]-4-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]-5-oxopentanoic acid;ethane
CID 171546014
5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoic acid
CID 171064969
5-[[1-carboxy-3-oxo-3-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]propyl]amino]-4-[4-(4-iodophenyl)butanoylamino]-5-oxopentanoic acid
CID 171064970
(2S)-2-[4-(propan-2-ylamino)butanoylamino]pentanedioic acid
CID 61160968
2-[3-(methylamino)propanoylamino]-6-(propan-2-ylamino)-N-[2-(propan-2-ylamino)ethyl]hexanamide
CID 171621363
(2R)-2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
CID 107565030
2-[4-(propan-2-ylamino)butanoylamino]pentanoic acid
CID 61160086
8-methyl-N-[7-oxo-7-[[1-oxo-1,7-bis(propan-2-ylamino)heptan-2-yl]amino]-6-(propan-2-ylamino)heptyl]nonanamide
CID 165380224
N-[5-[2,6-bis(6-methylheptanoylamino)hexanoylamino]-7-methyl-6-oxooctyl]-6-methylheptanamide;6-methyl-N-[5-(6-methylheptanoylamino)-6-[[2-methyl-3-oxo-8-(propan-2-ylamino)octan-4-yl]amino]-6-oxohexyl]heptanamide
CID 165066016
3-hydroxy-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61157375
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid?
The IUPAC name of 2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid (CID 176995153) is 2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid.
What is the SMILES notation for 2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid?
The canonical SMILES for 2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid is C=C(C)/C=C\C(=C)CCCC(=O)NC(CCC(=C)O)C(=O)NC(CC(=O)NC(CCCCNC(C)C)C(=O)NC(C)C)C(=O)O.
What is the InChIKey of 2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid?
The InChIKey is CHJAILWYEITLIR-NXVVXOECSA-N. The full InChI is InChI=1S/C33H55N5O7/c1-21(2)15-16-24(7)12-11-14-29(40)36-27(18-17-25(8)39)32(43)38-28(33(44)45)20-30(41)37-26(31(42)35-23(5)6)13-9-10-19-34-22(3)4/h15-16,22-23,26-28,34,39H,1,7-14,17-20H2,2-6H3,(H,35,42)(H,36,40)(H,37,41)(H,38,43)(H,44,45)/b16-15-.
What are the key properties of 2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid?
2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid has a molecular weight of 633.83 g/mol, XLogP of 3.32, 24 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-2-[[(6Z)-8-methyl-5-methylidenenona-6,8-dienoyl]amino]hex-5-enoyl]amino]-4-oxo-4-[[1-oxo-1,6-bis(propan-2-ylamino)hexan-2-yl]amino]butanoic acid is sourced from PubChem (CID 176995153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).