(2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride

C43H61Cl2N7O6 — CID 162315754

About (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride

(2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 162315754) has the molecular formula C43H61Cl2N7O6 and a molecular weight of 842.91 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
• PubChem CID: 162315754
• Molecular Formula: C43H61Cl2N7O6
• Molecular Weight: 842.91 g/mol
• Exact Mass: 841.41
• IUPAC Name: (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
• SMILES: CC[C@H](NC)C(=O)N[C@H](C(=O)N1CCCC1)c1ccc(C#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)N[C@@H]2CCCc3ccccc32)cc1.Cl.Cl
• InChI: InChI=1S/C43H59N7O6.2ClH/c1-6-34(45-5)40(52)48-38(42(54)49-24-9-10-25-49)32-22-20-30(21-23-32)14-13-27-56-29(3)37(47-39(51)28(2)44-4)43(55)50-26-12-19-36(50)41(53)46-35-18-11-16-31-15-7-8-17-33(31)35;;/h7-8,15,17,20-23,28-29,34-38,44-45H,6,9-12,16,18-19,24-27H2,1-5H3,(H,46,53)(H,47,51)(H,48,52);2*1H/t28-,29+,34-,35+,36-,37-,38-;;/m0../s1
• InChIKey: SVIBNIPGCLLTLK-QMZDMUEESA-N
• XLogP: 3.34
• TPSA: 161.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	842.91
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?

The IUPAC name of (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride (CID 162315754) is (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride.

What is the SMILES notation for (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?

The canonical SMILES for (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride is CC[C@H](NC)C(=O)N[C@H](C(=O)N1CCCC1)c1ccc(C#CCO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)N[C@@H]2CCCc3ccccc32)cc1.Cl.Cl.

What is the InChIKey of (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?

The InChIKey is SVIBNIPGCLLTLK-QMZDMUEESA-N. The full InChI is InChI=1S/C43H59N7O6.2ClH/c1-6-34(45-5)40(52)48-38(42(54)49-24-9-10-25-49)32-22-20-30(21-23-32)14-13-27-56-29(3)37(47-39(51)28(2)44-4)43(55)50-26-12-19-36(50)41(53)46-35-18-11-16-31-15-7-8-17-33(31)35;;/h7-8,15,17,20-23,28-29,34-38,44-45H,6,9-12,16,18-19,24-27H2,1-5H3,(H,46,53)(H,47,51)(H,48,52);2*1H/t28-,29+,34-,35+,36-,37-,38-;;/m0../s1.

What are the key properties of (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?

(2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 842.91 g/mol, XLogP of 3.34, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3R)-3-[3-[4-[(1S)-1-[[(2S)-2-(methylamino)butanoyl]amino]-2-oxo-2-pyrrolidin-1-ylethyl]phenyl]prop-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 162315754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).