3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide

C60H88N8O8 — CID 58384303

About 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide

3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide (PubChem CID 58384303) has the molecular formula C60H88N8O8 and a molecular weight of 1049.41 g/mol. Its IUPAC name is 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide
• PubChem CID: 58384303
• Molecular Formula: C60H88N8O8
• Molecular Weight: 1049.41 g/mol
• Exact Mass: 1048.67
• IUPAC Name: 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide
• SMILES: CN[C@@H](C)C(=O)C[C@H](C(=O)N1C[C@@H](NC(=O)C23CC4CC(C2)CC(C(=O)N[C@H]2C[C@@H](C(=O)C[C@H](C)c5ccccc5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)(C4)C3)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C60H88N8O8/c1-35(41-19-15-13-16-20-41)23-49(70)46-25-43(32-67(46)54(74)50(58(8,9)10)66-51(71)38(4)62-12)64-55(75)59-28-39-24-40(29-59)31-60(30-39,34-59)56(76)65-44-26-47(52(72)63-36(2)42-21-17-14-18-22-42)68(33-44)53(73)45(57(5,6)7)27-48(69)37(3)61-11/h13-22,35-40,43-47,50,61-62H,23-34H2,1-12H3,(H,63,72)(H,64,75)(H,65,76)(H,66,71)/t35-,36+,37-,38-,39?,40?,43-,44-,45+,46-,47-,50+,59?,60?/m0/s1
• InChIKey: ROTVVCJINRXYMI-BSMKZOBNSA-N
• XLogP: 5.75
• TPSA: 215.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.41
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide?

The IUPAC name of 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide (CID 58384303) is 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide is CN[C@@H](C)C(=O)C[C@H](C(=O)N1C[C@@H](NC(=O)C23CC4CC(C2)CC(C(=O)N[C@H]2C[C@@H](C(=O)C[C@H](C)c5ccccc5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)(C4)C3)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.

What is the InChIKey of 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide?

The InChIKey is ROTVVCJINRXYMI-BSMKZOBNSA-N. The full InChI is InChI=1S/C60H88N8O8/c1-35(41-19-15-13-16-20-41)23-49(70)46-25-43(32-67(46)54(74)50(58(8,9)10)66-51(71)38(4)62-12)64-55(75)59-28-39-24-40(29-59)31-60(30-39,34-59)56(76)65-44-26-47(52(72)63-36(2)42-21-17-14-18-22-42)68(33-44)53(73)45(57(5,6)7)27-48(69)37(3)61-11/h13-22,35-40,43-47,50,61-62H,23-34H2,1-12H3,(H,63,72)(H,64,75)(H,65,76)(H,66,71)/t35-,36+,37-,38-,39?,40?,43-,44-,45+,46-,47-,50+,59?,60?/m0/s1.

What are the key properties of 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide?

3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide has a molecular weight of 1049.41 g/mol, XLogP of 5.75, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[(3S)-3-phenylbutanoyl]pyrrolidin-3-yl]adamantane-1,3-dicarboxamide is sourced from PubChem (CID 58384303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).