(2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

C46H80N10O13 — CID 10170260

About (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 10170260) has the molecular formula C46H80N10O13 and a molecular weight of 981.20 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 10170260
• Molecular Formula: C46H80N10O13
• Molecular Weight: 981.20 g/mol
• Exact Mass: 980.59
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@H](C(=O)N[C@](C)(CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC
• InChI: InChI=1S/C46H80N10O13/c1-14-25(9)35(52-32(59)20-47-38(61)27(11)49-40(63)30(18-22(3)4)51-39(62)29-16-17-31(58)50-29)41(64)48-21-33(60)53-36(26(10)15-2)43(66)56-46(13,19-23(5)6)45(69)55-37(28(12)57)42(65)54-34(24(7)8)44(67)68/h22-30,34-37,57H,14-21H2,1-13H3,(H,47,61)(H,48,64)(H,49,63)(H,50,58)(H,51,62)(H,52,59)(H,53,60)(H,54,65)(H,55,69)(H,56,66)(H,67,68)/t25-,26-,27-,28+,29-,30-,34-,35-,36-,37-,46+/m0/s1
• InChIKey: WXFYMWVEOQAZOB-ASOVWGTFSA-N
• XLogP: -1.39
• TPSA: 348.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.20
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (CID 10170260) is (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@H](C(=O)N[C@](C)(CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is WXFYMWVEOQAZOB-ASOVWGTFSA-N. The full InChI is InChI=1S/C46H80N10O13/c1-14-25(9)35(52-32(59)20-47-38(61)27(11)49-40(63)30(18-22(3)4)51-39(62)29-16-17-31(58)50-29)41(64)48-21-33(60)53-36(26(10)15-2)43(66)56-46(13,19-23(5)6)45(69)55-37(28(12)57)42(65)54-34(24(7)8)44(67)68/h22-30,34-37,57H,14-21H2,1-13H3,(H,47,61)(H,48,64)(H,49,63)(H,50,58)(H,51,62)(H,52,59)(H,53,60)(H,54,65)(H,55,69)(H,56,66)(H,67,68)/t25-,26-,27-,28+,29-,30-,34-,35-,36-,37-,46+/m0/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 981.20 g/mol, XLogP of -1.39, 29 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2R)-2,4-dimethyl-2-[[(2S,3S)-3-methyl-2-[[2-[[(2S,3S)-3-methyl-2-[[2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]amino]acetyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10170260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).