methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C39H60N6O11 — CID 102367681

About methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 102367681) has the molecular formula C39H60N6O11 and a molecular weight of 788.94 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 102367681
• Molecular Formula: C39H60N6O11
• Molecular Weight: 788.94 g/mol
• Exact Mass: 788.43
• IUPAC Name: methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N(C)C(=O)C(OC(=O)C(O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C39H60N6O11/c1-10-23(6)30(43-34(49)28(20-29(40)46)44(8)37(52)32(22(4)5)56-39(54)31(47)21(2)3)35(50)41-24(7)33(48)42-26(19-25-15-12-11-13-16-25)36(51)45-18-14-17-27(45)38(53)55-9/h11-13,15-16,21-24,26-28,30-32,47H,10,14,17-20H2,1-9H3,(H2,40,46)(H,41,50)(H,42,48)(H,43,49)/t23-,24-,26-,27-,28-,30-,31?,32?/m0/s1
• InChIKey: JNEWHMYRZGHQPR-QKLHTOMSSA-N
• XLogP: 0.20
• TPSA: 243.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.94
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 102367681) is methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N(C)C(=O)C(OC(=O)C(O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC.

What is the InChIKey of methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The InChIKey is JNEWHMYRZGHQPR-QKLHTOMSSA-N. The full InChI is InChI=1S/C39H60N6O11/c1-10-23(6)30(43-34(49)28(20-29(40)46)44(8)37(52)32(22(4)5)56-39(54)31(47)21(2)3)35(50)41-24(7)33(48)42-26(19-25-15-12-11-13-16-25)36(51)45-18-14-17-27(45)38(53)55-9/h11-13,15-16,21-24,26-28,30-32,47H,10,14,17-20H2,1-9H3,(H2,40,46)(H,41,50)(H,42,48)(H,43,49)/t23-,24-,26-,27-,28-,30-,31?,32?/m0/s1.

What are the key properties of methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 788.94 g/mol, XLogP of 0.20, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[2-(2-hydroxy-3-methylbutanoyl)oxy-3-methylbutanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 102367681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).