(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C50H66N8O7 — CID 70840702

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 70840702) has the molecular formula C50H66N8O7 and a molecular weight of 891.13 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 70840702
• Molecular Formula: C50H66N8O7
• Molecular Weight: 891.13 g/mol
• Exact Mass: 890.51
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](COCc1ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)NC2CCCc3ccccc32)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C50H66N8O7/c1-31(51-3)45(59)55-41(49(63)57-27-11-21-42(57)47(61)53-39-19-9-15-34-13-5-7-17-37(34)39)30-65-29-33-23-25-36(26-24-33)44(56-46(60)32(2)52-4)50(64)58-28-12-22-43(58)48(62)54-40-20-10-16-35-14-6-8-18-38(35)40/h5-8,13-14,17-18,23-26,31-32,39-44,51-52H,9-12,15-16,19-22,27-30H2,1-4H3,(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t31-,32-,39+,40?,41-,42-,43-,44-/m0/s1
• InChIKey: IDZFDTJTSXZJGZ-MDQXLYQYSA-N
• XLogP: 3.43
• TPSA: 190.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.13
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 70840702) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-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)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](COCc1ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)NC2CCCc3ccccc32)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is IDZFDTJTSXZJGZ-MDQXLYQYSA-N. The full InChI is InChI=1S/C50H66N8O7/c1-31(51-3)45(59)55-41(49(63)57-27-11-21-42(57)47(61)53-39-19-9-15-34-13-5-7-17-37(34)39)30-65-29-33-23-25-36(26-24-33)44(56-46(60)32(2)52-4)50(64)58-28-12-22-43(58)48(62)54-40-20-10-16-35-14-6-8-18-38(35)40/h5-8,13-14,17-18,23-26,31-32,39-44,51-52H,9-12,15-16,19-22,27-30H2,1-4H3,(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t31-,32-,39+,40?,41-,42-,43-,44-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 891.13 g/mol, XLogP of 3.43, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70840702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).