(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C44H62N8O6 — CID 162767688

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 162767688) has the molecular formula C44H62N8O6 and a molecular weight of 799.03 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162767688
• Molecular Formula: C44H62N8O6
• Molecular Weight: 799.03 g/mol
• Exact Mass: 798.48
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c(-c3cccc4c3CCC[C@H]4NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](C)NC)cccc21
• InChI: InChI=1S/C44H62N8O6/c1-25(45-5)39(53)47-27(3)43(57)51-23-11-21-37(51)41(55)49-35-19-9-15-31-29(13-7-17-33(31)35)30-14-8-18-34-32(30)16-10-20-36(34)50-42(56)38-22-12-24-52(38)44(58)28(4)48-40(54)26(2)46-6/h7-8,13-14,17-18,25-28,35-38,45-46H,9-12,15-16,19-24H2,1-6H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t25-,26-,27-,28-,35+,36+,37-,38-/m0/s1
• InChIKey: BXUDSFWYSOEIOV-PMKNQMLPSA-N
• XLogP: 2.55
• TPSA: 181.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 162767688) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2c(-c3cccc4c3CCC[C@H]4NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](C)NC)cccc21.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is BXUDSFWYSOEIOV-PMKNQMLPSA-N. The full InChI is InChI=1S/C44H62N8O6/c1-25(45-5)39(53)47-27(3)43(57)51-23-11-21-37(51)41(55)49-35-19-9-15-31-29(13-7-17-33(31)35)30-14-8-18-34-32(30)16-10-20-36(34)50-42(56)38-22-12-24-52(38)44(58)28(4)48-40(54)26(2)46-6/h7-8,13-14,17-18,25-28,35-38,45-46H,9-12,15-16,19-24H2,1-6H3,(H,47,53)(H,48,54)(H,49,55)(H,50,56)/t25-,26-,27-,28-,35+,36+,37-,38-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 799.03 g/mol, XLogP of 2.55, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1R)-5-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162767688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).