(2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C50H66N8O6 — CID 56949512

About (2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 56949512) has the molecular formula C50H66N8O6 and a molecular weight of 875.13 g/mol. Its IUPAC name is (2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 56949512
• Molecular Formula: C50H66N8O6
• Molecular Weight: 875.13 g/mol
• Exact Mass: 874.51
• IUPAC Name: (2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CCC[C@H](NC)C(=O)N[C@@H](CC#CC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21
• InChI: InChI=1S/C50H66N8O6/c1-5-18-40(52-4)46(60)56-42(50(64)58-32-17-30-44(58)48(62)54-39-28-15-22-35-20-11-13-24-37(35)39)26-9-7-6-8-25-41(55-45(59)33(2)51-3)49(63)57-31-16-29-43(57)47(61)53-38-27-14-21-34-19-10-12-23-36(34)38/h10-13,19-20,23-24,33,38-44,51-52H,5,14-18,21-22,25-32H2,1-4H3,(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,38+,39-,40-,41-,42-,43-,44-/m0/s1
• InChIKey: USYRQLXWSDSTLX-OICJTYKSSA-N
• XLogP: 3.11
• TPSA: 181.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.13
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	6
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,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 56949512) is (2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CCC[C@H](NC)C(=O)N[C@@H](CC#CC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2ccccc21.

What is the InChIKey of (2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is USYRQLXWSDSTLX-OICJTYKSSA-N. The full InChI is InChI=1S/C50H66N8O6/c1-5-18-40(52-4)46(60)56-42(50(64)58-32-17-30-44(58)48(62)54-39-28-15-22-35-20-11-13-24-37(35)39)26-9-7-6-8-25-41(55-45(59)33(2)51-3)49(63)57-31-16-29-43(57)47(61)53-38-27-14-21-34-19-10-12-23-36(34)38/h10-13,19-20,23-24,33,38-44,51-52H,5,14-18,21-22,25-32H2,1-4H3,(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,38+,39-,40-,41-,42-,43-,44-/m0/s1.

What are the key properties of (2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 875.13 g/mol, XLogP of 3.11, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56949512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).