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

C62H74N8O8 — CID 88912852

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

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[[2-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 88912852) has the molecular formula C62H74N8O8 and a molecular weight of 1059.32 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[[2-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]acetyl]-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]-2-[4-[[2-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 88912852
• Molecular Formula: C62H74N8O8
• Molecular Weight: 1059.32 g/mol
• Exact Mass: 1058.56
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[[2-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@@H]1CCCc2ccccc21)c1ccc(OCc2ccccc2COc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1
• InChI: InChI=1S/C62H74N8O8/c1-39(63-3)57(71)67-55(61(75)69-35-13-25-53(69)59(73)65-51-23-11-19-41-15-7-9-21-49(41)51)43-27-31-47(32-28-43)77-37-45-17-5-6-18-46(45)38-78-48-33-29-44(30-34-48)56(68-58(72)40(2)64-4)62(76)70-36-14-26-54(70)60(74)66-52-24-12-20-42-16-8-10-22-50(42)52/h5-10,15-18,21-22,27-34,39-40,51-56,63-64H,11-14,19-20,23-26,35-38H2,1-4H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)/t39-,40-,51+,52+,53-,54?,55-,56-/m0/s1
• InChIKey: PZUHZFGMLQMTAZ-HYSGNHSQSA-N
• XLogP: 6.74
• TPSA: 199.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.32
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[[2-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]acetyl]-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]-2-[4-[[2-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 88912852) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[[2-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]acetyl]-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]-2-[4-[[2-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]acetyl]-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]-2-[4-[[2-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@@H]1CCCc2ccccc21)c1ccc(OCc2ccccc2COc2ccc([C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1.

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

The InChIKey is PZUHZFGMLQMTAZ-HYSGNHSQSA-N. The full InChI is InChI=1S/C62H74N8O8/c1-39(63-3)57(71)67-55(61(75)69-35-13-25-53(69)59(73)65-51-23-11-19-41-15-7-9-21-49(41)51)43-27-31-47(32-28-43)77-37-45-17-5-6-18-46(45)38-78-48-33-29-44(30-34-48)56(68-58(72)40(2)64-4)62(76)70-36-14-26-54(70)60(74)66-52-24-12-20-42-16-8-10-22-50(42)52/h5-10,15-18,21-22,27-34,39-40,51-56,63-64H,11-14,19-20,23-26,35-38H2,1-4H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)/t39-,40-,51+,52+,53-,54?,55-,56-/m0/s1.

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

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[[2-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1059.32 g/mol, XLogP of 6.74, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-[4-[[2-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]ethyl]phenoxy]methyl]phenyl]methoxy]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88912852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).