(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide

C36H62N4O9 — CID 160838446

About (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide

(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide (PubChem CID 160838446) has the molecular formula C36H62N4O9 and a molecular weight of 694.91 g/mol. Its IUPAC name is (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide.

Molecular Properties

• Compound Name: (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide
• PubChem CID: 160838446
• Molecular Formula: C36H62N4O9
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.45
• IUPAC Name: (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide
• SMILES: CCCCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CC(C)C(=O)C(=O)CC)C(C)O
• InChI: InChI=1S/C36H62N4O9/c1-6-8-9-10-11-12-13-17-27(42)21-26(16-14-15-18-37)36(49)40-33(25(5)41)31(45)20-24(4)35(48)39-28(22-32(38)46)30(44)19-23(3)34(47)29(43)7-2/h23-26,28,33,41H,6-22,37H2,1-5H3,(H2,38,46)(H,39,48)(H,40,49)/t23?,24-,25?,26-,28+,33+/m1/s1
• InChIKey: LYTWGVOJRNJMKK-BZIDBMJOSA-N
• XLogP: 2.80
• TPSA: 232.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 30
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide?

The IUPAC name of (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide (CID 160838446) is (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide.

What is the SMILES notation for (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide?

The canonical SMILES for (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide is CCCCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CC(C)C(=O)C(=O)CC)C(C)O.

What is the InChIKey of (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide?

The InChIKey is LYTWGVOJRNJMKK-BZIDBMJOSA-N. The full InChI is InChI=1S/C36H62N4O9/c1-6-8-9-10-11-12-13-17-27(42)21-26(16-14-15-18-37)36(49)40-33(25(5)41)31(45)20-24(4)35(48)39-28(22-32(38)46)30(44)19-23(3)34(47)29(43)7-2/h23-26,28,33,41H,6-22,37H2,1-5H3,(H2,38,46)(H,39,48)(H,40,49)/t23?,24-,25?,26-,28+,33+/m1/s1.

What are the key properties of (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide?

(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide has a molecular weight of 694.91 g/mol, XLogP of 2.80, 30 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(3S)-1-amino-6-methyl-1,4,7,8-tetraoxodecan-3-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxotridecanamide is sourced from PubChem (CID 160838446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).