(2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide

C15H28N4O6 — CID 91385441

About (2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide

(2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide (PubChem CID 91385441) has the molecular formula C15H28N4O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
• PubChem CID: 91385441
• Molecular Formula: C15H28N4O6
• Molecular Weight: 360.41 g/mol
• Exact Mass: 360.20
• IUPAC Name: (2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C=O)CO)[C@H](C)O
• InChI: InChI=1S/C15H28N4O6/c1-4-8(2)12(16)14(24)19-13(9(3)22)15(25)17-5-11(23)18-10(6-20)7-21/h6,8-10,12-13,21-22H,4-5,7,16H2,1-3H3,(H,17,25)(H,18,23)(H,19,24)/t8-,9-,10+,12-,13-/m0/s1
• InChIKey: HGMLEZAKKMGDGF-DQYMBCKPSA-N
• XLogP: -2.98
• TPSA: 170.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.41
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide (CID 91385441) is (2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide.

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

The canonical SMILES for (2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C=O)CO)[C@H](C)O.

What is the InChIKey of (2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide?

The InChIKey is HGMLEZAKKMGDGF-DQYMBCKPSA-N. The full InChI is InChI=1S/C15H28N4O6/c1-4-8(2)12(16)14(24)19-13(9(3)22)15(25)17-5-11(23)18-10(6-20)7-21/h6,8-10,12-13,21-22H,4-5,7,16H2,1-3H3,(H,17,25)(H,18,23)(H,19,24)/t8-,9-,10+,12-,13-/m0/s1.

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

(2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide has a molecular weight of 360.41 g/mol, XLogP of -2.98, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-N-[(2S,3S)-3-hydroxy-1-[[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 91385441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).