2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide

C40H70N4O7 — CID 146187196

About 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide

2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide (PubChem CID 146187196) has the molecular formula C40H70N4O7 and a molecular weight of 719.02 g/mol. Its IUPAC name is 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
• PubChem CID: 146187196
• Molecular Formula: C40H70N4O7
• Molecular Weight: 719.02 g/mol
• Exact Mass: 718.52
• IUPAC Name: 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
• SMILES: CCC(C)C(NC(=O)[C@H](C(C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@H]1CC(C)C2CCCCCCCCCCC1(C(=O)[C@@]1(C)CO1)C2)C(C)O
• InChI: InChI=1S/C40H70N4O7/c1-10-25(3)32(42-37(49)34(26(4)11-2)44(9)29(7)46)35(47)43-33(28(6)45)36(48)41-31-22-27(5)30-20-18-16-14-12-13-15-17-19-21-40(31,23-30)38(50)39(8)24-51-39/h25-28,30-34,45H,10-24H2,1-9H3,(H,41,48)(H,42,49)(H,43,47)/t25?,26?,27?,28?,30?,31-,32?,33-,34-,39+,40?/m0/s1
• InChIKey: QKDSUUIMKXYVHU-NCTQTYECSA-N
• XLogP: 5.07
• TPSA: 157.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.02
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide?

The IUPAC name of 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide (CID 146187196) is 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide.

What is the SMILES notation for 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide?

The canonical SMILES for 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide is CCC(C)C(NC(=O)[C@H](C(C)CC)N(C)C(C)=O)C(=O)N[C@H](C(=O)N[C@H]1CC(C)C2CCCCCCCCCCC1(C(=O)[C@@]1(C)CO1)C2)C(C)O.

What is the InChIKey of 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide?

The InChIKey is QKDSUUIMKXYVHU-NCTQTYECSA-N. The full InChI is InChI=1S/C40H70N4O7/c1-10-25(3)32(42-37(49)34(26(4)11-2)44(9)29(7)46)35(47)43-33(28(6)45)36(48)41-31-22-27(5)30-20-18-16-14-12-13-15-17-19-21-40(31,23-30)38(50)39(8)24-51-39/h25-28,30-34,45H,10-24H2,1-9H3,(H,41,48)(H,42,49)(H,43,47)/t25?,26?,27?,28?,30?,31-,32?,33-,34-,39+,40?/m0/s1.

What are the key properties of 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide?

2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide has a molecular weight of 719.02 g/mol, XLogP of 5.07, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S)-3-hydroxy-1-[[(13S)-15-methyl-12-[(2R)-2-methyloxirane-2-carbonyl]-13-bicyclo[10.3.1]hexadecanyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 146187196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).