6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid

C29H51N5O8S — CID 158063984

IUPAC6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid
SMILESCCC(C(=O)NC(CCCN=C(N)N)C(=O)CC(CCSC)C(=O)NC(CC(=O)O)C(=O)CC(C(C)=O)C(C)C)C(C)O
InChIInChI=1S/C29H51N5O8S/c1-7-20(17(4)35)28(42)33-22(9-8-11-32-29(30)31)24(37)13-19(10-12-43-6)27(41)34-23(15-26(39)40)25(38)14-21(16(2)3)18(5)36/h16-17,19-23,35H,7-15H2,1-6H3,(H,33,42)(H,34,41)(H,39,40)(H4,30,31,32)
InChIKeyDKEXBLMWSFYEEM-UHFFFAOYSA-N
MW629.82 g/mol
LogP1.04
Rot. Bonds23

About 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid

6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid (PubChem CID 158063984) has the molecular formula C29H51N5O8S and a molecular weight of 629.82 g/mol. Its IUPAC name is 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid.

Molecular Properties

Compound Name6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid
PubChem CID158063984
Molecular FormulaC29H51N5O8S
Molecular Weight629.82 g/mol
Exact Mass629.35
IUPAC Name6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid
SMILESCCC(C(=O)NC(CCCN=C(N)N)C(=O)CC(CCSC)C(=O)NC(CC(=O)O)C(=O)CC(C(C)=O)C(C)C)C(C)O
InChIInChI=1S/C29H51N5O8S/c1-7-20(17(4)35)28(42)33-22(9-8-11-32-29(30)31)24(37)13-19(10-12-43-6)27(41)34-23(15-26(39)40)25(38)14-21(16(2)3)18(5)36/h16-17,19-23,35H,7-15H2,1-6H3,(H,33,42)(H,34,41)(H,39,40)(H4,30,31,32)
InChIKeyDKEXBLMWSFYEEM-UHFFFAOYSA-N
XLogP1.04
TPSA231.34 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.82
LogP ≤ 51.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

6-acetyl-3-[[8-(diaminomethylideneamino)-5-[[5-[[5-(diaminomethylideneamino)-2-[2-[1-[5-(diaminomethylideneamino)-2-methylpentanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-2-(1-hydroxyethyl)-6-methyl-4-oxoheptanoyl]amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid
CID 159246730
(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoic acid
CID 160723229
(3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid
CID 159066003
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 19941893
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18241950
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145456871
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 175933021
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18310703
(4S,7R)-11-amino-7-[[(4S,7R)-7-[[(2S,5R)-6-[[(2S,5S,6S)-5-carbamoyl-1-carboxy-6-methyl-3-oxooctan-2-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]carbamoyl]-4-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-5-oxoundecanoic acid
CID 58071102
4-amino-5-[[1-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18262925
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18310978
3-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18245356

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid?
The IUPAC name of 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid (CID 158063984) is 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid.
What is the SMILES notation for 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid?
The canonical SMILES for 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid is CCC(C(=O)NC(CCCN=C(N)N)C(=O)CC(CCSC)C(=O)NC(CC(=O)O)C(=O)CC(C(C)=O)C(C)C)C(C)O.
What is the InChIKey of 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid?
The InChIKey is DKEXBLMWSFYEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N5O8S/c1-7-20(17(4)35)28(42)33-22(9-8-11-32-29(30)31)24(37)13-19(10-12-43-6)27(41)34-23(15-26(39)40)25(38)14-21(16(2)3)18(5)36/h16-17,19-23,35H,7-15H2,1-6H3,(H,33,42)(H,34,41)(H,39,40)(H4,30,31,32).
What are the key properties of 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid?
6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid has a molecular weight of 629.82 g/mol, XLogP of 1.04, 23 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[[8-(diaminomethylideneamino)-5-[(2-ethyl-3-hydroxybutanoyl)amino]-2-(2-methylsulfanylethyl)-4-oxooctanoyl]amino]-7-methyl-4-oxooctanoic acid is sourced from PubChem (CID 158063984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).