(2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide

C24H42N4O7 — CID 89028250

About (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide (PubChem CID 89028250) has the molecular formula C24H42N4O7 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
• PubChem CID: 89028250
• Molecular Formula: C24H42N4O7
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.31
• IUPAC Name: (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
• SMILES: CCC(C)C(C(=O)N[C@H](C(=O)NC(C(=O)NCC(=O)[C@@]1(C)CO1)[C@H](C)O)[C@@H](C)CC)N(C)C(C)=O
• InChI: InChI=1S/C24H42N4O7/c1-9-13(3)18(26-23(34)20(14(4)10-2)28(8)16(6)30)22(33)27-19(15(5)29)21(32)25-11-17(31)24(7)12-35-24/h13-15,18-20,29H,9-12H2,1-8H3,(H,25,32)(H,26,34)(H,27,33)/t13-,14?,15-,18-,19?,20?,24+/m0/s1
• InChIKey: IIUHJHGDLGGBPA-LKEIRHOJSA-N
• XLogP: -0.25
• TPSA: 157.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	-0.25
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 (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide (CID 89028250) is (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide is CCC(C)C(C(=O)N[C@H](C(=O)NC(C(=O)NCC(=O)[C@@]1(C)CO1)[C@H](C)O)[C@@H](C)CC)N(C)C(C)=O.

What is the InChIKey of (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide?

The InChIKey is IIUHJHGDLGGBPA-LKEIRHOJSA-N. The full InChI is InChI=1S/C24H42N4O7/c1-9-13(3)18(26-23(34)20(14(4)10-2)28(8)16(6)30)22(33)27-19(15(5)29)21(32)25-11-17(31)24(7)12-35-24/h13-15,18-20,29H,9-12H2,1-8H3,(H,25,32)(H,26,34)(H,27,33)/t13-,14?,15-,18-,19?,20?,24+/m0/s1.

What are the key properties of (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide?

(2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide has a molecular weight of 498.62 g/mol, XLogP of -0.25, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(3S)-3-hydroxy-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 89028250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).