(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

C46H68N10O12S — CID 118730359

IUPAC(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/m0/s1
InChIKeyUHGDVMRBWGRBKT-NXJDBLJPSA-N
MW985.17 g/mol
LogP-1.59
Rot. Bonds29

About (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 118730359) has the molecular formula C46H68N10O12S and a molecular weight of 985.17 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID118730359
Molecular FormulaC46H68N10O12S
Molecular Weight985.17 g/mol
Exact Mass984.47
IUPAC Name(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/m0/s1
InChIKeyUHGDVMRBWGRBKT-NXJDBLJPSA-N
XLogP-1.59
TPSA373.43 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.17
LogP ≤ 5-1.59
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22705226
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10235739
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18301664
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299676
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 22660023
4-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18484336
4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18301793
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175936596
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18301633
2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18257274
5-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18260058
4-amino-2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18262328

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (CID 118730359) is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is UHGDVMRBWGRBKT-NXJDBLJPSA-N. The full InChI is InChI=1S/C46H68N10O12S/c1-23(2)18-29(47)39(60)54-34(22-69)43(64)50-30(16-17-35(48)58)40(61)51-31(19-26-10-8-7-9-11-26)41(62)52-32(20-27-12-14-28(57)15-13-27)42(63)55-38(25(5)6)45(66)56-37(24(3)4)44(65)53-33(46(67)68)21-36(49)59/h7-15,23-25,29-34,37-38,57,69H,16-22,47H2,1-6H3,(H2,48,58)(H2,49,59)(H,50,64)(H,51,61)(H,52,62)(H,53,65)(H,54,60)(H,55,63)(H,56,66)(H,67,68)/t29-,30-,31-,32-,33-,34-,37-,38-/m0/s1.
What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 985.17 g/mol, XLogP of -1.59, 29 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118730359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).