(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C26H36N4O3 — CID 59512063

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 59512063) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59512063
• Molecular Formula: C26H36N4O3
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.28
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: C#CC[C@H](NC(=O)[C@H](CCC)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C26H36N4O3/c1-4-10-21(27-3)24(31)29-22(11-5-2)26(33)30-17-9-16-23(30)25(32)28-20-15-8-13-18-12-6-7-14-19(18)20/h2,6-7,12,14,20-23,27H,4,8-11,13,15-17H2,1,3H3,(H,28,32)(H,29,31)/t20-,21+,22+,23+/m1/s1
• InChIKey: NAZQZISCHQIXHD-LDVJMBRRSA-N
• XLogP: 2.07
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 59512063) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is C#CC[C@H](NC(=O)[C@H](CCC)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is NAZQZISCHQIXHD-LDVJMBRRSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-4-10-21(27-3)24(31)29-22(11-5-2)26(33)30-17-9-16-23(30)25(32)28-20-15-8-13-18-12-6-7-14-19(18)20/h2,6-7,12,14,20-23,27H,4,8-11,13,15-17H2,1,3H3,(H,28,32)(H,29,31)/t20-,21+,22+,23+/m1/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59512063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).