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

C50H68N8O5 — CID 167163351

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

(2S)-N-[(1R)-5-[3-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 167163351) has the molecular formula C50H68N8O5 and a molecular weight of 861.15 g/mol. Its IUPAC name is (2S)-N-[(1R)-5-[3-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-5-[3-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propyl]pyrrolidine-2-carboxamide
• PubChem CID: 167163351
• Molecular Formula: C50H68N8O5
• Molecular Weight: 861.15 g/mol
• Exact Mass: 860.53
• IUPAC Name: (2S)-N-[(1R)-5-[3-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propyl]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(-c3cccc(-c4cccc5c4CCC[C@H]5NC(=O)[C@@H]4CCCN4C[C@H](C)NC(=O)[C@H](C)NC)c3)cccc21
• InChI: InChI=1S/C50H68N8O5/c1-30(53-46(59)31(2)51-5)29-57-26-12-24-44(57)48(61)55-42-22-10-18-38-36(16-8-20-40(38)42)34-14-7-15-35(28-34)37-17-9-21-41-39(37)19-11-23-43(41)56-49(62)45-25-13-27-58(45)50(63)33(4)54-47(60)32(3)52-6/h7-9,14-17,20-21,28,30-33,42-45,51-52H,10-13,18-19,22-27,29H2,1-6H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)/t30-,31-,32-,33-,42+,43+,44-,45-/m0/s1
• InChIKey: OVPHFUJYKJSLCU-AMDBJSBQSA-N
• XLogP: 4.69
• TPSA: 164.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.15
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(1R)-5-[3-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propyl]pyrrolidine-2-carboxamide (CID 167163351) is (2S)-N-[(1R)-5-[3-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(1R)-5-[3-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propyl]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(-c3cccc(-c4cccc5c4CCC[C@H]5NC(=O)[C@@H]4CCCN4C[C@H](C)NC(=O)[C@H](C)NC)c3)cccc21.

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

The InChIKey is OVPHFUJYKJSLCU-AMDBJSBQSA-N. The full InChI is InChI=1S/C50H68N8O5/c1-30(53-46(59)31(2)51-5)29-57-26-12-24-44(57)48(61)55-42-22-10-18-38-36(16-8-20-40(38)42)34-14-7-15-35(28-34)37-17-9-21-41-39(37)19-11-23-43(41)56-49(62)45-25-13-27-58(45)50(63)33(4)54-47(60)32(3)52-6/h7-9,14-17,20-21,28,30-33,42-45,51-52H,10-13,18-19,22-27,29H2,1-6H3,(H,53,59)(H,54,60)(H,55,61)(H,56,62)/t30-,31-,32-,33-,42+,43+,44-,45-/m0/s1.

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

(2S)-N-[(1R)-5-[3-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 861.15 g/mol, XLogP of 4.69, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-5-[3-[(5R)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167163351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).