5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide

C33H58N4O6 — CID 67593104

About 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide

5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 67593104) has the molecular formula C33H58N4O6 and a molecular weight of 606.85 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• PubChem CID: 67593104
• Molecular Formula: C33H58N4O6
• Molecular Weight: 606.85 g/mol
• Exact Mass: 606.44
• IUPAC Name: 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(CC(CC(NC(=O)[C@@H](N)C(C)C)C(O)CC(C(=O)NCC2CC2)C(C)C)C(C)C)cnc1OC
• InChI: InChI=1S/C33H58N4O6/c1-20(2)25(14-24-15-29(33(42-8)36-19-24)43-13-9-12-41-7)16-27(37-32(40)30(34)22(5)6)28(38)17-26(21(3)4)31(39)35-18-23-10-11-23/h15,19-23,25-28,30,38H,9-14,16-18,34H2,1-8H3,(H,35,39)(H,37,40)/t25?,26?,27?,28?,30-/m0/s1
• InChIKey: ACXXNLNCKNRFRC-OXDDUMJDSA-N
• XLogP: 3.73
• TPSA: 145.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.85
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The IUPAC name of 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 67593104) is 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

What is the SMILES notation for 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The canonical SMILES for 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(CC(CC(NC(=O)[C@@H](N)C(C)C)C(O)CC(C(=O)NCC2CC2)C(C)C)C(C)C)cnc1OC.

What is the InChIKey of 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

The InChIKey is ACXXNLNCKNRFRC-OXDDUMJDSA-N. The full InChI is InChI=1S/C33H58N4O6/c1-20(2)25(14-24-15-29(33(42-8)36-19-24)43-13-9-12-41-7)16-27(37-32(40)30(34)22(5)6)28(38)17-26(21(3)4)31(39)35-18-23-10-11-23/h15,19-23,25-28,30,38H,9-14,16-18,34H2,1-8H3,(H,35,39)(H,37,40)/t25?,26?,27?,28?,30-/m0/s1.

What are the key properties of 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide?

5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 606.85 g/mol, XLogP of 3.73, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-amino-3-methylbutanoyl]amino]-N-(cyclopropylmethyl)-4-hydroxy-7-[[6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 67593104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).