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

C56H74N8O10 — CID 159038917

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

(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 159038917) has the molecular formula C56H74N8O10 and a molecular weight of 1019.25 g/mol. Its IUPAC name is (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 159038917
• Molecular Formula: C56H74N8O10
• Molecular Weight: 1019.25 g/mol
• Exact Mass: 1018.55
• IUPAC Name: (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]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]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@@H](C)O)C3)c2)C[C@H]1C(=O)NC1CCCc2ccccc21)[C@@H](C)O
• InChI: InChI=1S/C56H74N8O10/c1-31(57-5)51(69)61-49(33(3)65)55(73)63-29-35(24-45(63)53(71)59-43-22-12-16-37-14-7-9-20-41(37)43)26-47(67)39-18-11-19-40(28-39)48(68)27-36-25-46(54(72)60-44-23-13-17-38-15-8-10-21-42(38)44)64(30-36)56(74)50(34(4)66)62-52(70)32(2)58-6/h7-11,14-15,18-21,28,31-36,43-46,49-50,57-58,65-66H,12-13,16-17,22-27,29-30H2,1-6H3,(H,59,71)(H,60,72)(H,61,69)(H,62,70)/t31-,32-,33+,34+,35+,36+,43+,44?,45-,46-,49-,50-/m0/s1
• InChIKey: JVULQSPHNAOHQW-XKZXITFKSA-N
• XLogP: 2.60
• TPSA: 255.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.25
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 159038917) is (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]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]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)[C@@H](C)O)C3)c2)C[C@H]1C(=O)NC1CCCc2ccccc21)[C@@H](C)O.

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

The InChIKey is JVULQSPHNAOHQW-XKZXITFKSA-N. The full InChI is InChI=1S/C56H74N8O10/c1-31(57-5)51(69)61-49(33(3)65)55(73)63-29-35(24-45(63)53(71)59-43-22-12-16-37-14-7-9-20-41(37)43)26-47(67)39-18-11-19-40(28-39)48(68)27-36-25-46(54(72)60-44-23-13-17-38-15-8-10-21-42(38)44)64(30-36)56(74)50(34(4)66)62-52(70)32(2)58-6/h7-11,14-15,18-21,28,31-36,43-46,49-50,57-58,65-66H,12-13,16-17,22-27,29-30H2,1-6H3,(H,59,71)(H,60,72)(H,61,69)(H,62,70)/t31-,32-,33+,34+,35+,36+,43+,44?,45-,46-,49-,50-/m0/s1.

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

(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1019.25 g/mol, XLogP of 2.60, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[3-[2-[(3R,5S)-1-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159038917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).