(2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride

C26H42Cl2N4O3 — CID 157173385

About (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride

(2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride (PubChem CID 157173385) has the molecular formula C26H42Cl2N4O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride
• PubChem CID: 157173385
• Molecular Formula: C26H42Cl2N4O3
• Molecular Weight: 529.55 g/mol
• Exact Mass: 528.26
• IUPAC Name: (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)C[C@@H]1CCCc2ccccc21.Cl.Cl
• InChI: InChI=1S/C26H40N4O3.2ClH/c1-18(28-2)25(32)29-22(13-5-6-15-27)26(33)30-16-8-14-23(30)24(31)17-20-11-7-10-19-9-3-4-12-21(19)20;;/h3-4,9,12,18,20,22-23,28H,5-8,10-11,13-17,27H2,1-2H3,(H,29,32);2*1H/t18-,20-,22-,23-;;/m0../s1
• InChIKey: INTNUEVCBVYIHT-ZUFJCLJUSA-N
• XLogP: 3.12
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride?

The IUPAC name of (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride (CID 157173385) is (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride.

What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride?

The canonical SMILES for (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)C[C@@H]1CCCc2ccccc21.Cl.Cl.

What is the InChIKey of (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride?

The InChIKey is INTNUEVCBVYIHT-ZUFJCLJUSA-N. The full InChI is InChI=1S/C26H40N4O3.2ClH/c1-18(28-2)25(32)29-22(13-5-6-15-27)26(33)30-16-8-14-23(30)24(31)17-20-11-7-10-19-9-3-4-12-21(19)20;;/h3-4,9,12,18,20,22-23,28H,5-8,10-11,13-17,27H2,1-2H3,(H,29,32);2*1H/t18-,20-,22-,23-;;/m0../s1.

What are the key properties of (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride?

(2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride has a molecular weight of 529.55 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-6-amino-1-oxo-1-[(2S)-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]hexan-2-yl]-2-(methylamino)propanamide;dihydrochloride is sourced from PubChem (CID 157173385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).