(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

C48H64N10O10S2 — CID 134813899

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C48H64N10O10S2/c1-26(2)40(48(67)68)58-47(66)39(25-70)57-44(63)36(21-29-15-17-31(59)18-16-29)53-42(61)34(14-9-19-49)52-45(64)37(22-30-23-51-33-13-8-7-12-32(30)33)55-43(62)35(20-28-10-5-4-6-11-28)54-46(65)38(24-69)56-41(60)27(3)50/h4-8,10-13,15-18,23,26-27,34-40,51,59,69-70H,9,14,19-22,24-25,49-50H2,1-3H3,(H,52,64)(H,53,61)(H,54,65)(H,55,62)(H,56,60)(H,57,63)(H,58,66)(H,67,68)/t27-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKeyAJUZRHILBXDUEG-LSKWFVNGSA-N
MW1005.23 g/mol
LogP-0.02
Rot. Bonds27

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 134813899) has the molecular formula C48H64N10O10S2 and a molecular weight of 1005.23 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
PubChem CID134813899
Molecular FormulaC48H64N10O10S2
Molecular Weight1005.23 g/mol
Exact Mass1004.42
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C48H64N10O10S2/c1-26(2)40(48(67)68)58-47(66)39(25-70)57-44(63)36(21-29-15-17-31(59)18-16-29)53-42(61)34(14-9-19-49)52-45(64)37(22-30-23-51-33-13-8-7-12-32(30)33)55-43(62)35(20-28-10-5-4-6-11-28)54-46(65)38(24-69)56-41(60)27(3)50/h4-8,10-13,15-18,23,26-27,34-40,51,59,69-70H,9,14,19-22,24-25,49-50H2,1-3H3,(H,52,64)(H,53,61)(H,54,65)(H,55,62)(H,56,60)(H,57,63)(H,58,66)(H,67,68)/t27-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKeyAJUZRHILBXDUEG-LSKWFVNGSA-N
XLogP-0.02
TPSA329.06 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 134827119
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18239564
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18237315
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18239962
2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18240498
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18237282
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18238109
(2R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid
CID 175696459
2-[[2-[[2-[[6-amino-2-[[2-[2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 72978217
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
CID 19949580
2-[[6-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19949859
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10121359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid (CID 134813899) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is AJUZRHILBXDUEG-LSKWFVNGSA-N. The full InChI is InChI=1S/C48H64N10O10S2/c1-26(2)40(48(67)68)58-47(66)39(25-70)57-44(63)36(21-29-15-17-31(59)18-16-29)53-42(61)34(14-9-19-49)52-45(64)37(22-30-23-51-33-13-8-7-12-32(30)33)55-43(62)35(20-28-10-5-4-6-11-28)54-46(65)38(24-69)56-41(60)27(3)50/h4-8,10-13,15-18,23,26-27,34-40,51,59,69-70H,9,14,19-22,24-25,49-50H2,1-3H3,(H,52,64)(H,53,61)(H,54,65)(H,55,62)(H,56,60)(H,57,63)(H,58,66)(H,67,68)/t27-,34-,35-,36-,37-,38-,39-,40-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1005.23 g/mol, XLogP of -0.02, 27 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 134813899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).