(2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid

C19H39N5O5 — CID 89404005

IUPAC(2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid
SMILESCNCCCC[C@H](N)C(=O)NCCCC[C@H](NC)C(=O)CN[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C19H39N5O5/c1-13(25)17(19(28)29)24-12-16(26)15(22-3)9-5-7-11-23-18(27)14(20)8-4-6-10-21-2/h13-15,17,21-22,24-25H,4-12,20H2,1-3H3,(H,23,27)(H,28,29)/t13-,14+,15+,17+/m1/s1
InChIKeyBFYVJHGLEYZNTG-AESZEHBQSA-N
MW417.55 g/mol
LogP-1.43
Rot. Bonds18

About (2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid

(2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid (PubChem CID 89404005) has the molecular formula C19H39N5O5 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid
PubChem CID89404005
Molecular FormulaC19H39N5O5
Molecular Weight417.55 g/mol
Exact Mass417.30
IUPAC Name(2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid
SMILESCNCCCC[C@H](N)C(=O)NCCCC[C@H](NC)C(=O)CN[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C19H39N5O5/c1-13(25)17(19(28)29)24-12-16(26)15(22-3)9-5-7-11-23-18(27)14(20)8-4-6-10-21-2/h13-15,17,21-22,24-25H,4-12,20H2,1-3H3,(H,23,27)(H,28,29)/t13-,14+,15+,17+/m1/s1
InChIKeyBFYVJHGLEYZNTG-AESZEHBQSA-N
XLogP-1.43
TPSA165.81 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 5-1.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(2R)-2-amino-6-(methylamino)-N-(5-methylhexyl)hexanamide
CID 175614226
(2S)-6-[[(2R)-2-amino-5-(methylamino)pentanoyl]amino]-N-[(2S)-2,5-bis(methylamino)pentyl]-2-(methylamino)hexanamide
CID 59839919
(2S)-3-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 175713880
5-acetamido-2-amino-N-[5-(methylamino)-6-oxoheptyl]pentanamide
CID 126757813
(2S)-6-[(2-amino-4,4-dimethylpentanoyl)amino]-2-(methylamino)hexanoic acid
CID 172626078
(2S)-6-[[(2S)-2-hydroxypropanoyl]amino]-2-(methylamino)hexanoic acid
CID 169025304
(2S)-2-amino-6-(methylamino)hexanoic acid;ethane
CID 144761266
(2S)-2-amino-6-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoic acid
CID 167312289
(2S)-2-amino-6-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]-N-(2-oxopropyl)hexanamide
CID 171408391
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18305388
N-(2-amino-2-oxoethyl)-2,6-bis(methylamino)hexanamide
CID 58661389
(2S)-N-[(5S)-6-amino-5-[[(2S)-2,6-bis(methylamino)hexanoyl]amino]-6-oxohexyl]-2,6-bis(methylamino)hexanamide;(2S)-2,6-bis(methylamino)hexanamide
CID 160758777

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid (CID 89404005) is (2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid is CNCCCC[C@H](N)C(=O)NCCCC[C@H](NC)C(=O)CN[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid?
The InChIKey is BFYVJHGLEYZNTG-AESZEHBQSA-N. The full InChI is InChI=1S/C19H39N5O5/c1-13(25)17(19(28)29)24-12-16(26)15(22-3)9-5-7-11-23-18(27)14(20)8-4-6-10-21-2/h13-15,17,21-22,24-25H,4-12,20H2,1-3H3,(H,23,27)(H,28,29)/t13-,14+,15+,17+/m1/s1.
What are the key properties of (2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid has a molecular weight of 417.55 g/mol, XLogP of -1.43, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(3S)-7-[[(2S)-2-amino-6-(methylamino)hexanoyl]amino]-3-(methylamino)-2-oxoheptyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 89404005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).