(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C38H52N8O10 — CID 171352290

About (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 171352290) has the molecular formula C38H52N8O10 and a molecular weight of 780.88 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 171352290
• Molecular Formula: C38H52N8O10
• Molecular Weight: 780.88 g/mol
• Exact Mass: 780.38
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
• InChI: InChI=1S/C38H52N8O10/c1-19(2)30(35(54)41-18-28(40)48)45-36(55)31(20(3)4)44-34(53)27(15-29(49)50)43-37(56)38(16-23-8-6-7-9-24(23)17-38)46-32(51)21(5)42-33(52)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-27,30-31,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,51)(H,49,50)/t21-,26-,27-,30-,31-/m0/s1
• InChIKey: QZYUFPDOTMWDCQ-MKBKMZGTSA-N
• XLogP: -1.74
• TPSA: 301.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.88
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 171352290) is (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is QZYUFPDOTMWDCQ-MKBKMZGTSA-N. The full InChI is InChI=1S/C38H52N8O10/c1-19(2)30(35(54)41-18-28(40)48)45-36(55)31(20(3)4)44-34(53)27(15-29(49)50)43-37(56)38(16-23-8-6-7-9-24(23)17-38)46-32(51)21(5)42-33(52)26(39)14-22-10-12-25(47)13-11-22/h6-13,19-21,26-27,30-31,47H,14-18,39H2,1-5H3,(H2,40,48)(H,41,54)(H,42,52)(H,43,56)(H,44,53)(H,45,55)(H,46,51)(H,49,50)/t21-,26-,27-,30-,31-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 780.88 g/mol, XLogP of -1.74, 19 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 171352290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).