3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid

C23H41N5O9 — CID 142651958

About 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid

3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid (PubChem CID 142651958) has the molecular formula C23H41N5O9 and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid
• PubChem CID: 142651958
• Molecular Formula: C23H41N5O9
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.30
• IUPAC Name: 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid
• SMILES: [2H]N(C(=O)NCC(NC(=O)CCCCCC)C(=O)O)[C@@H](CCCC(N)C(=O)OC)C(=O)N[C@@H](C)C(=O)OC
• InChI: InChI=1S/C23H41N5O9/c1-5-6-7-8-12-18(29)27-17(20(31)32)13-25-23(35)28-16(11-9-10-15(24)22(34)37-4)19(30)26-14(2)21(33)36-3/h14-17H,5-13,24H2,1-4H3,(H,26,30)(H,27,29)(H,31,32)(H2,25,28,35)/t14-,15?,16-,17?/m0/s1/i/hD
• InChIKey: XYMJUTPARCCZIO-XKUYYDFVSA-N
• XLogP: -0.46
• TPSA: 215.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid?

The IUPAC name of 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid (CID 142651958) is 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid.

What is the SMILES notation for 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid?

The canonical SMILES for 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid is [2H]N(C(=O)NCC(NC(=O)CCCCCC)C(=O)O)[C@@H](CCCC(N)C(=O)OC)C(=O)N[C@@H](C)C(=O)OC.

What is the InChIKey of 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid?

The InChIKey is XYMJUTPARCCZIO-XKUYYDFVSA-N. The full InChI is InChI=1S/C23H41N5O9/c1-5-6-7-8-12-18(29)27-17(20(31)32)13-25-23(35)28-16(11-9-10-15(24)22(34)37-4)19(30)26-14(2)21(33)36-3/h14-17H,5-13,24H2,1-4H3,(H,26,30)(H,27,29)(H,31,32)(H2,25,28,35)/t14-,15?,16-,17?/m0/s1/i/hD.

What are the key properties of 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid?

3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid has a molecular weight of 532.61 g/mol, XLogP of -0.46, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(2S)-6-amino-7-methoxy-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1,7-dioxoheptan-2-yl]-deuteriocarbamoyl]amino]-2-(heptanoylamino)propanoic acid is sourced from PubChem (CID 142651958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).