(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid

C56H77N9O11S2 — CID 10374000

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCS(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C56H77N9O11S2/c1-7-35(4)48(55(72)59-42(24-27-77(5)75)50(67)61-44(29-34(2)3)51(68)60-43(56(73)74)25-28-78(6)76)65-54(71)47(32-38-33-58-40-22-15-14-21-39(38)40)64-53(70)46(31-37-19-12-9-13-20-37)63-52(69)45(30-36-17-10-8-11-18-36)62-49(66)41-23-16-26-57-41/h8-15,17-22,33-35,41-48,57-58H,7,16,23-32H2,1-6H3,(H,59,72)(H,60,68)(H,61,67)(H,62,66)(H,63,69)(H,64,70)(H,65,71)(H,73,74)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,77?,78?/m0/s1
InChIKeyFAOXJXFJTZNSAE-SSJJOZEWSA-N
MW1116.42 g/mol
LogP2.06
Rot. Bonds31

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid (PubChem CID 10374000) has the molecular formula C56H77N9O11S2 and a molecular weight of 1116.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid
PubChem CID10374000
Molecular FormulaC56H77N9O11S2
Molecular Weight1116.42 g/mol
Exact Mass1115.52
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCS(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCS(C)=O)C(=O)O
InChIInChI=1S/C56H77N9O11S2/c1-7-35(4)48(55(72)59-42(24-27-77(5)75)50(67)61-44(29-34(2)3)51(68)60-43(56(73)74)25-28-78(6)76)65-54(71)47(32-38-33-58-40-22-15-14-21-39(38)40)64-53(70)46(31-37-19-12-9-13-20-37)63-52(69)45(30-36-17-10-8-11-18-36)62-49(66)41-23-16-26-57-41/h8-15,17-22,33-35,41-48,57-58H,7,16,23-32H2,1-6H3,(H,59,72)(H,60,68)(H,61,67)(H,62,66)(H,63,69)(H,64,70)(H,65,71)(H,73,74)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,77?,78?/m0/s1
InChIKeyFAOXJXFJTZNSAE-SSJJOZEWSA-N
XLogP2.06
TPSA302.96 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.42
LogP ≤ 52.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 25081271
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 54320140
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 10176070
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11513593
(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 175920145
(2S)-2-[[(2S,3R)-2-[[(2S)-3-[4-(aminomethyl)phenyl]-2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 10306476
3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 18223662
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457602
3-hydroxy-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223742
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10285376
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11686714
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 10147357

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid (CID 10374000) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCS(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCS(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid?
The InChIKey is FAOXJXFJTZNSAE-SSJJOZEWSA-N. The full InChI is InChI=1S/C56H77N9O11S2/c1-7-35(4)48(55(72)59-42(24-27-77(5)75)50(67)61-44(29-34(2)3)51(68)60-43(56(73)74)25-28-78(6)76)65-54(71)47(32-38-33-58-40-22-15-14-21-39(38)40)64-53(70)46(31-37-19-12-9-13-20-37)63-52(69)45(30-36-17-10-8-11-18-36)62-49(66)41-23-16-26-57-41/h8-15,17-22,33-35,41-48,57-58H,7,16,23-32H2,1-6H3,(H,59,72)(H,60,68)(H,61,67)(H,62,66)(H,63,69)(H,64,70)(H,65,71)(H,73,74)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,77?,78?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid has a molecular weight of 1116.42 g/mol, XLogP of 2.06, 31 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfinylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 10374000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).