methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C43H69N5O11 — CID 132505928

About methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 132505928) has the molecular formula C43H69N5O11 and a molecular weight of 832.05 g/mol. Its IUPAC name is methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 132505928
• Molecular Formula: C43H69N5O11
• Molecular Weight: 832.05 g/mol
• Exact Mass: 831.50
• IUPAC Name: methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C43H69N5O11/c1-12-27(8)35(46-34(50)23-33(49)30(21-24(2)3)45-39(53)37(26(6)7)59-43(57)36(51)25(4)5)38(52)44-28(9)40(54)47(10)32(22-29-17-14-13-15-18-29)41(55)48-20-16-19-31(48)42(56)58-11/h13-15,17-18,24-28,30-33,35-37,49,51H,12,16,19-23H2,1-11H3,(H,44,52)(H,45,53)(H,46,50)/t27-,28-,30-,31-,32+,33-,35-,36-,37+/m0/s1
• InChIKey: LTKVRJFDYIZQCP-ALAILQQQSA-N
• XLogP: 2.12
• TPSA: 220.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.05
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 132505928) is methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC.

What is the InChIKey of methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

The InChIKey is LTKVRJFDYIZQCP-ALAILQQQSA-N. The full InChI is InChI=1S/C43H69N5O11/c1-12-27(8)35(46-34(50)23-33(49)30(21-24(2)3)45-39(53)37(26(6)7)59-43(57)36(51)25(4)5)38(52)44-28(9)40(54)47(10)32(22-29-17-14-13-15-18-29)41(55)48-20-16-19-31(48)42(56)58-11/h13-15,17-18,24-28,30-33,35-37,49,51H,12,16,19-23H2,1-11H3,(H,44,52)(H,45,53)(H,46,50)/t27-,28-,30-,31-,32+,33-,35-,36-,37+/m0/s1.

What are the key properties of methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate?

methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 832.05 g/mol, XLogP of 2.12, 22 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 132505928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).