(2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide

C30H53N3O10 — CID 134458079

About (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide

(2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide (PubChem CID 134458079) has the molecular formula C30H53N3O10 and a molecular weight of 615.77 g/mol. Its IUPAC name is (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide
• PubChem CID: 134458079
• Molecular Formula: C30H53N3O10
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.37
• IUPAC Name: (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide
• SMILES: C[C@H]1CC[C@H](O)[C@H](OCCNC(=O)C[C@H](NC(=O)CCCCC(=O)C(C)(C)C)C(=O)NCCO[C@@H]2O[C@@H](C)CC[C@@H]2O)O1
• InChI: InChI=1S/C30H53N3O10/c1-19-10-12-22(34)28(42-19)40-16-14-31-26(38)18-21(33-25(37)9-7-6-8-24(36)30(3,4)5)27(39)32-15-17-41-29-23(35)13-11-20(2)43-29/h19-23,28-29,34-35H,6-18H2,1-5H3,(H,31,38)(H,32,39)(H,33,37)/t19-,20-,21-,22-,23-,28+,29+/m0/s1
• InChIKey: DPIPVTKWMAYREI-QNOJWGAOSA-N
• XLogP: 1.07
• TPSA: 181.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide?

The IUPAC name of (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide (CID 134458079) is (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide.

What is the SMILES notation for (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide?

The canonical SMILES for (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide is C[C@H]1CC[C@H](O)[C@H](OCCNC(=O)C[C@H](NC(=O)CCCCC(=O)C(C)(C)C)C(=O)NCCO[C@@H]2O[C@@H](C)CC[C@@H]2O)O1.

What is the InChIKey of (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide?

The InChIKey is DPIPVTKWMAYREI-QNOJWGAOSA-N. The full InChI is InChI=1S/C30H53N3O10/c1-19-10-12-22(34)28(42-19)40-16-14-31-26(38)18-21(33-25(37)9-7-6-8-24(36)30(3,4)5)27(39)32-15-17-41-29-23(35)13-11-20(2)43-29/h19-23,28-29,34-35H,6-18H2,1-5H3,(H,31,38)(H,32,39)(H,33,37)/t19-,20-,21-,22-,23-,28+,29+/m0/s1.

What are the key properties of (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide?

(2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide has a molecular weight of 615.77 g/mol, XLogP of 1.07, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(7,7-dimethyl-6-oxooctanoyl)amino]-N,N'-bis[2-[(2R,3S,6S)-3-hydroxy-6-methyloxan-2-yl]oxyethyl]butanediamide is sourced from PubChem (CID 134458079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).