(4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide

C44H74N8O7 — CID 58384565

About (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide

(4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 58384565) has the molecular formula C44H74N8O7 and a molecular weight of 827.13 g/mol. Its IUPAC name is (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
• PubChem CID: 58384565
• Molecular Formula: C44H74N8O7
• Molecular Weight: 827.13 g/mol
• Exact Mass: 826.57
• IUPAC Name: (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCC(=O)C[C@H]1CC(C(=O)N[C@H](C)c2ccccc2)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(=O)N[C@H](C(=O)N[C@@H](C)C(C)C)C(C)(C)C
• InChI: InChI=1S/C44H74N8O7/c1-25(2)26(3)47-41(58)35(43(7,8)9)50-39(56)33(49-37(54)28(5)45-13)21-20-32(53)22-30-23-34(40(57)48-27(4)31-18-16-15-17-19-31)52(24-30)42(59)36(44(10,11)12)51-38(55)29(6)46-14/h15-19,25-30,33-36,45-46H,20-24H2,1-14H3,(H,47,58)(H,48,57)(H,49,54)(H,50,56)(H,51,55)/t26-,27+,28-,29-,30-,33-,34?,35+,36+/m0/s1
• InChIKey: CBEYCUUMMMEMFL-OQXTWEQJSA-N
• XLogP: 2.74
• TPSA: 206.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.13
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide (CID 58384565) is (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CCC(=O)C[C@H]1CC(C(=O)N[C@H](C)c2ccccc2)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(=O)N[C@H](C(=O)N[C@@H](C)C(C)C)C(C)(C)C.

What is the InChIKey of (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?

The InChIKey is CBEYCUUMMMEMFL-OQXTWEQJSA-N. The full InChI is InChI=1S/C44H74N8O7/c1-25(2)26(3)47-41(58)35(43(7,8)9)50-39(56)33(49-37(54)28(5)45-13)21-20-32(53)22-30-23-34(40(57)48-27(4)31-18-16-15-17-19-31)52(24-30)42(59)36(44(10,11)12)51-38(55)29(6)46-14/h15-19,25-30,33-36,45-46H,20-24H2,1-14H3,(H,47,58)(H,48,57)(H,49,54)(H,50,56)(H,51,55)/t26-,27+,28-,29-,30-,33-,34?,35+,36+/m0/s1.

What are the key properties of (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide?

(4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 827.13 g/mol, XLogP of 2.74, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58384565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).