(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid

C38H61N9O11S — CID 71422393

IUPAC(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C38H61N9O11S/c1-20(2)14-26(44-30(51)18-41-29(50)17-43-37(56)33(22(5)6)47-36(55)32(39)21(3)4)34(53)42-16-28(49)40-19-31(52)45-27(15-23-8-10-24(48)11-9-23)35(54)46-25(38(57)58)12-13-59-7/h8-11,20-22,25-27,32-33,48H,12-19,39H2,1-7H3,(H,40,49)(H,41,50)(H,42,53)(H,43,56)(H,44,51)(H,45,52)(H,46,54)(H,47,55)(H,57,58)/t25-,26-,27-,32-,33-/m0/s1
InChIKeySSKANDURVQFPOV-JCVZHIKZSA-N
MW852.02 g/mol
LogP-2.14
Rot. Bonds26

About (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 71422393) has the molecular formula C38H61N9O11S and a molecular weight of 852.02 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID71422393
Molecular FormulaC38H61N9O11S
Molecular Weight852.02 g/mol
Exact Mass851.42
IUPAC Name(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C38H61N9O11S/c1-20(2)14-26(44-30(51)18-41-29(50)17-43-37(56)33(22(5)6)47-36(55)32(39)21(3)4)34(53)42-16-28(49)40-19-31(52)45-27(15-23-8-10-24(48)11-9-23)35(54)46-25(38(57)58)12-13-59-7/h8-11,20-22,25-27,32-33,48H,12-19,39H2,1-7H3,(H,40,49)(H,41,50)(H,42,53)(H,43,56)(H,44,51)(H,45,52)(H,46,54)(H,47,55)(H,57,58)/t25-,26-,27-,32-,33-/m0/s1
InChIKeySSKANDURVQFPOV-JCVZHIKZSA-N
XLogP-2.14
TPSA316.35 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.02
LogP ≤ 5-2.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 13055288
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 22701813
(2S)-2-[[(2R)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 70619700
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 19953038
2-[[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 71330057
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254458
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 22701910
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid
CID 175959987
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 11787240
(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 71417658
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 10280588
(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 10371137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 71422393) is (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SSKANDURVQFPOV-JCVZHIKZSA-N. The full InChI is InChI=1S/C38H61N9O11S/c1-20(2)14-26(44-30(51)18-41-29(50)17-43-37(56)33(22(5)6)47-36(55)32(39)21(3)4)34(53)42-16-28(49)40-19-31(52)45-27(15-23-8-10-24(48)11-9-23)35(54)46-25(38(57)58)12-13-59-7/h8-11,20-22,25-27,32-33,48H,12-19,39H2,1-7H3,(H,40,49)(H,41,50)(H,42,53)(H,43,56)(H,44,51)(H,45,52)(H,46,54)(H,47,55)(H,57,58)/t25-,26-,27-,32-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 852.02 g/mol, XLogP of -2.14, 26 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 71422393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).