3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid

C45H57N9O10S2 — CID 155886790

About 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid

3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 155886790) has the molecular formula C45H57N9O10S2 and a molecular weight of 948.14 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
• PubChem CID: 155886790
• Molecular Formula: C45H57N9O10S2
• Molecular Weight: 948.14 g/mol
• Exact Mass: 947.37
• IUPAC Name: 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C45H57N9O10S2/c1-65-18-16-33(51-41(60)31(46)20-27-12-14-29(55)15-13-27)42(61)49-25-38(56)50-36(22-28-24-48-32-11-7-6-10-30(28)32)44(63)52-34(17-19-66-2)43(62)54-37(23-39(57)58)45(64)53-35(40(47)59)21-26-8-4-3-5-9-26/h3-15,24,31,33-37,48,55H,16-23,25,46H2,1-2H3,(H2,47,59)(H,49,61)(H,50,56)(H,51,60)(H,52,63)(H,53,64)(H,54,62)(H,57,58)
• InChIKey: CRSGPVVFNHQALK-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 317.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.14
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid (CID 155886790) is 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O.

What is the InChIKey of 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?

The InChIKey is CRSGPVVFNHQALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N9O10S2/c1-65-18-16-33(51-41(60)31(46)20-27-12-14-29(55)15-13-27)42(61)49-25-38(56)50-36(22-28-24-48-32-11-7-6-10-30(28)32)44(63)52-34(17-19-66-2)43(62)54-37(23-39(57)58)45(64)53-35(40(47)59)21-26-8-4-3-5-9-26/h3-15,24,31,33-37,48,55H,16-23,25,46H2,1-2H3,(H2,47,59)(H,49,61)(H,50,56)(H,51,60)(H,52,63)(H,53,64)(H,54,62)(H,57,58).

What are the key properties of 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?

3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 948.14 g/mol, XLogP of 0.24, 27 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 155886790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).