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

C34H61N5O8 — CID 171546014

IUPAC5-[[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
SMILESC=C(C)/C=C\C(=C)CCCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)NC(CCCCNC)C(=O)NC(C)C)C(=O)O.CC.CC
InChIInChI=1S/C30H49N5O8.2C2H6/c1-19(2)13-14-21(5)10-9-12-25(36)33-23(15-16-27(38)39)29(41)35-24(30(42)43)18-26(37)34-22(11-7-8-17-31-6)28(40)32-20(3)4;2*1-2/h13-14,20,22-24,31H,1,5,7-12,15-18H2,2-4,6H3,(H,32,40)(H,33,36)(H,34,37)(H,35,41)(H,38,39)(H,42,43);2*1-2H3/b14-13-;;
InChIKeyGGZGFHDXKFFHIB-HLBFIJABSA-N
MW667.89 g/mol
LogP3.61
Rot. Bonds23

About 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

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 (PubChem CID 171546014) has the molecular formula C34H61N5O8 and a molecular weight of 667.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID171546014
Molecular FormulaC34H61N5O8
Molecular Weight667.89 g/mol
Exact Mass667.45
IUPAC Name5-[[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
SMILESC=C(C)/C=C\C(=C)CCCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)NC(CCCCNC)C(=O)NC(C)C)C(=O)O.CC.CC
InChIInChI=1S/C30H49N5O8.2C2H6/c1-19(2)13-14-21(5)10-9-12-25(36)33-23(15-16-27(38)39)29(41)35-24(30(42)43)18-26(37)34-22(11-7-8-17-31-6)28(40)32-20(3)4;2*1-2/h13-14,20,22-24,31H,1,5,7-12,15-18H2,2-4,6H3,(H,32,40)(H,33,36)(H,34,37)(H,35,41)(H,38,39)(H,42,43);2*1-2H3/b14-13-;;
InChIKeyGGZGFHDXKFFHIB-HLBFIJABSA-N
XLogP3.61
TPSA203.03 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.89
LogP ≤ 53.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid
CID 102066557
18-[[4-[[6-amino-1-[(1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 153337469
6-(methylamino)-2-(2-methylheptanoylamino)hexanoic acid
CID 118032738
4-[[2-[2,6-bis(methylamino)hexanoylamino]-6-(methylamino)hexanoyl]amino]-N-[7-(methylamino)-2-oxoheptan-3-yl]-6-oxoheptanamide
CID 170415561
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716
2-[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propanoylamino]pentanedioic acid
CID 18489077

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)/C=C\C(=C)CCCC(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)NC(CCCCNC)C(=O)NC(C)C)C(=O)O.CC.CC.
What is the InChIKey of 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?
The InChIKey is GGZGFHDXKFFHIB-HLBFIJABSA-N. The full InChI is InChI=1S/C30H49N5O8.2C2H6/c1-19(2)13-14-21(5)10-9-12-25(36)33-23(15-16-27(38)39)29(41)35-24(30(42)43)18-26(37)34-22(11-7-8-17-31-6)28(40)32-20(3)4;2*1-2/h13-14,20,22-24,31H,1,5,7-12,15-18H2,2-4,6H3,(H,32,40)(H,33,36)(H,34,37)(H,35,41)(H,38,39)(H,42,43);2*1-2H3/b14-13-;;.
What are the key properties of 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?
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 has a molecular weight of 667.89 g/mol, XLogP of 3.61, 23 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171546014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).