methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C42H67N7O10 — CID 22297752

About methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 22297752) has the molecular formula C42H67N7O10 and a molecular weight of 830.04 g/mol. Its IUPAC name is methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 22297752
• Molecular Formula: C42H67N7O10
• Molecular Weight: 830.04 g/mol
• Exact Mass: 829.49
• IUPAC Name: methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• SMILES: CCC(C)[C@@H](NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](O)[C@H](C)CC)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)OC
• InChI: InChI=1S/C42H67N7O10/c1-10-26(5)35(46-37(53)30(19-20-33(43)50)48(8)40(56)29(22-25(3)4)45-39(55)36(52)27(6)11-2)38(54)44-24-34(51)47(7)32(23-28-16-13-12-14-17-28)41(57)49-21-15-18-31(49)42(58)59-9/h12-14,16-17,25-27,29-32,35-36,52H,10-11,15,18-24H2,1-9H3,(H2,43,50)(H,44,54)(H,45,55)(H,46,53)/t26?,27-,29-,30-,31?,32+,35-,36-/m1/s1
• InChIKey: LNEYJLFOLWPLKO-FISMRIMGSA-N
• XLogP: 0.90
• TPSA: 237.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	830.04
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 22297752) is methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CCC(C)[C@@H](NC(=O)[C@@H](CCC(N)=O)N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](O)[C@H](C)CC)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)OC.

What is the InChIKey of methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The InChIKey is LNEYJLFOLWPLKO-FISMRIMGSA-N. The full InChI is InChI=1S/C42H67N7O10/c1-10-26(5)35(46-37(53)30(19-20-33(43)50)48(8)40(56)29(22-25(3)4)45-39(55)36(52)27(6)11-2)38(54)44-24-34(51)47(7)32(23-28-16-13-12-14-17-28)41(57)49-21-15-18-31(49)42(58)59-9/h12-14,16-17,25-27,29-32,35-36,52H,10-11,15,18-24H2,1-9H3,(H2,43,50)(H,44,54)(H,45,55)(H,46,53)/t26?,27-,29-,30-,31?,32+,35-,36-/m1/s1.

What are the key properties of methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 830.04 g/mol, XLogP of 0.90, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2S)-2-[[2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2R,3R)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22297752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).