(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C44H58N10O13 — CID 134827702

About (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 134827702) has the molecular formula C44H58N10O13 and a molecular weight of 935.00 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 134827702
• Molecular Formula: C44H58N10O13
• Molecular Weight: 935.00 g/mol
• Exact Mass: 934.42
• IUPAC Name: (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C44H58N10O13/c1-22(2)15-29(50-38(60)28-13-14-35(58)48-28)39(61)52-31(18-34(45)57)41(63)51-30(16-24-9-5-4-6-10-24)40(62)53-33(21-55)42(64)54-37(23(3)56)43(65)47-20-36(59)49-32(44(66)67)17-25-19-46-27-12-8-7-11-26(25)27/h4-12,19,22-23,28-33,37,46,55-56H,13-18,20-21H2,1-3H3,(H2,45,57)(H,47,65)(H,48,58)(H,49,59)(H,50,60)(H,51,63)(H,52,61)(H,53,62)(H,54,64)(H,66,67)/t23-,28+,29+,30+,31+,32+,33+,37+/m1/s1
• InChIKey: YETWCYPQYCJKMG-KETHLMBQSA-N
• XLogP: -3.36
• TPSA: 369.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.00
LogP ≤ 5	-3.36
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 134827702) is (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is YETWCYPQYCJKMG-KETHLMBQSA-N. The full InChI is InChI=1S/C44H58N10O13/c1-22(2)15-29(50-38(60)28-13-14-35(58)48-28)39(61)52-31(18-34(45)57)41(63)51-30(16-24-9-5-4-6-10-24)40(62)53-33(21-55)42(64)54-37(23(3)56)43(65)47-20-36(59)49-32(44(66)67)17-25-19-46-27-12-8-7-11-26(25)27/h4-12,19,22-23,28-33,37,46,55-56H,13-18,20-21H2,1-3H3,(H2,45,57)(H,47,65)(H,48,58)(H,49,59)(H,50,60)(H,51,63)(H,52,61)(H,53,62)(H,54,64)(H,66,67)/t23-,28+,29+,30+,31+,32+,33+,37+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 935.00 g/mol, XLogP of -3.36, 25 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 134827702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).