(7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid

C24H42N4O6 — CID 159036149

IUPAC(7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid
SMILESCC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)CC(CCCN=C(N)N)C(=O)CC(=O)O
InChIInChI=1S/C24H42N4O6/c1-14(2)9-18(11-16(5)29)23(34)28-19(10-15(3)4)21(31)12-17(20(30)13-22(32)33)7-6-8-27-24(25)26/h14-15,17-19H,6-13H2,1-5H3,(H,28,34)(H,32,33)(H4,25,26,27)/t17?,18-,19+/m1/s1
InChIKeyJVMDQSNJNDFVQO-CPSIJMPNSA-N
MW482.62 g/mol
LogP1.83
Rot. Bonds18

About (7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid

(7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid (PubChem CID 159036149) has the molecular formula C24H42N4O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is (7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid.

Molecular Properties

Compound Name(7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid
PubChem CID159036149
Molecular FormulaC24H42N4O6
Molecular Weight482.62 g/mol
Exact Mass482.31
IUPAC Name(7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid
SMILESCC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)CC(CCCN=C(N)N)C(=O)CC(=O)O
InChIInChI=1S/C24H42N4O6/c1-14(2)9-18(11-16(5)29)23(34)28-19(10-15(3)4)21(31)12-17(20(30)13-22(32)33)7-6-8-27-24(25)26/h14-15,17-19H,6-13H2,1-5H3,(H,28,34)(H,32,33)(H4,25,26,27)/t17?,18-,19+/m1/s1
InChIKeyJVMDQSNJNDFVQO-CPSIJMPNSA-N
XLogP1.83
TPSA182.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-2-butyl-7-methyl-5-[[(2S)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-4-oxooctanoic acid
CID 159208105
(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
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 18244694
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
CID 71447016
(2S)-2-[[(2R,5S)-5-[[(2S,5S)-8-(diaminomethylideneamino)-5-[[(2S,3S)-2-ethyl-3-methylpentanoyl]amino]-2-(hydroxymethyl)-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-7-methyl-4-oxooctanoyl]amino]butanediamide
CID 58538117
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanedioic acid
CID 18749115
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10391392
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18254955
(2S)-2-[(3S)-3-[[(2R,5S)-5-amino-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-2-oxobutyl]-N-[(2S,5R)-6-[[(4S,7R)-11-amino-2-methyl-5-oxo-7-[[(2S)-3-oxobutan-2-yl]carbamoyl]undecan-4-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]butanediamide
CID 159570543
(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-8-(diaminomethylideneamino)-5-[[(2S)-3-(4-hydroxyphenyl)-2-methylpropanoyl]amino]-4-oxooctanoyl]amino]-N-[(2S,5S)-1,9-diamino-2-(hydroxymethyl)-1,4-dioxononan-5-yl]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide
CID 58528333
(3S,6R)-9-(diaminomethylideneamino)-3-[[(2S,5S)-5-(hexadecanoylamino)-6-hydroxy-2-[(1R)-1-hydroxyethyl]-4-oxohexanoyl]amino]-6-[[(4S)-2-methyl-5-oxoheptan-4-yl]carbamoyl]-4-oxononanoic acid
CID 58538151
2-[[2-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22652686

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid?
The IUPAC name of (7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid (CID 159036149) is (7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid.
What is the SMILES notation for (7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid?
The canonical SMILES for (7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid is CC(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)CC(CCCN=C(N)N)C(=O)CC(=O)O.
What is the InChIKey of (7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid?
The InChIKey is JVMDQSNJNDFVQO-CPSIJMPNSA-N. The full InChI is InChI=1S/C24H42N4O6/c1-14(2)9-18(11-16(5)29)23(34)28-19(10-15(3)4)21(31)12-17(20(30)13-22(32)33)7-6-8-27-24(25)26/h14-15,17-19H,6-13H2,1-5H3,(H,28,34)(H,32,33)(H4,25,26,27)/t17?,18-,19+/m1/s1.
What are the key properties of (7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid?
(7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid has a molecular weight of 482.62 g/mol, XLogP of 1.83, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[3-(diaminomethylideneamino)propyl]-9-methyl-7-[[(2R)-2-(2-methylpropyl)-4-oxopentanoyl]amino]-3,6-dioxodecanoic acid is sourced from PubChem (CID 159036149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).