(2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C60H80Br2N8O8 — CID 58384490

About (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 58384490) has the molecular formula C60H80Br2N8O8 and a molecular weight of 1201.16 g/mol. Its IUPAC name is (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 58384490
• Molecular Formula: C60H80Br2N8O8
• Molecular Weight: 1201.16 g/mol
• Exact Mass: 1198.45
• IUPAC Name: (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2cccc(C(=O)C[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccc(Br)cc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccc(Br)cc21)C(C)(C)C
• InChI: InChI=1S/C60H80Br2N8O8/c1-33(63-9)53(73)67-51(59(3,4)5)57(77)69-31-35(24-47(69)55(75)65-45-18-12-14-37-20-22-41(61)29-43(37)45)26-49(71)39-16-11-17-40(28-39)50(72)27-36-25-48(56(76)66-46-19-13-15-38-21-23-42(62)30-44(38)46)70(32-36)58(78)52(60(6,7)8)68-54(74)34(2)64-10/h11,16-17,20-23,28-30,33-36,45-48,51-52,63-64H,12-15,18-19,24-27,31-32H2,1-10H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t33-,34-,35+,36+,45+,46+,47-,48-,51+,52+/m0/s1
• InChIKey: ZNTJRKQECCTGAC-CCJXRPMSSA-N
• XLogP: 7.46
• TPSA: 215.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.16
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 58384490) is (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)c2cccc(C(=O)C[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccc(Br)cc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccc(Br)cc21)C(C)(C)C.

What is the InChIKey of (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is ZNTJRKQECCTGAC-CCJXRPMSSA-N. The full InChI is InChI=1S/C60H80Br2N8O8/c1-33(63-9)53(73)67-51(59(3,4)5)57(77)69-31-35(24-47(69)55(75)65-45-18-12-14-37-20-22-41(61)29-43(37)45)26-49(71)39-16-11-17-40(28-39)50(72)27-36-25-48(56(76)66-46-19-13-15-38-21-23-42(62)30-44(38)46)70(32-36)58(78)52(60(6,7)8)68-54(74)34(2)64-10/h11,16-17,20-23,28-30,33-36,45-48,51-52,63-64H,12-15,18-19,24-27,31-32H2,1-10H3,(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t33-,34-,35+,36+,45+,46+,47-,48-,51+,52+/m0/s1.

What are the key properties of (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1201.16 g/mol, XLogP of 7.46, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-4-[2-[3-[2-[(3R,5S)-5-[[(1R)-7-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58384490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).