(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid

C54H69N11O11S2 — CID 10307239

IUPAC(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C54H69N11O11S2/c1-29(2)20-39(60-51(72)43(26-66)63-47(68)36(55)27-77)48(69)62-42(23-33-25-57-38-17-10-8-15-35(33)38)53(74)65-19-11-18-45(65)52(73)58-30(3)46(67)59-40(21-31-12-5-4-6-13-31)49(70)61-41(50(71)64-44(28-78)54(75)76)22-32-24-56-37-16-9-7-14-34(32)37/h4-10,12-17,24-25,29-30,36,39-45,56-57,66,77-78H,11,18-23,26-28,55H2,1-3H3,(H,58,73)(H,59,67)(H,60,72)(H,61,70)(H,62,69)(H,63,68)(H,64,71)(H,75,76)/t30-,36-,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChIKeyNEWGWDVFCBSNAS-KLMLHGRKSA-N
MW1112.35 g/mol
LogP0.39
Rot. Bonds27

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 10307239) has the molecular formula C54H69N11O11S2 and a molecular weight of 1112.35 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID10307239
Molecular FormulaC54H69N11O11S2
Molecular Weight1112.35 g/mol
Exact Mass1111.46
IUPAC Name(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C54H69N11O11S2/c1-29(2)20-39(60-51(72)43(26-66)63-47(68)36(55)27-77)48(69)62-42(23-33-25-57-38-17-10-8-15-35(33)38)53(74)65-19-11-18-45(65)52(73)58-30(3)46(67)59-40(21-31-12-5-4-6-13-31)49(70)61-41(50(71)64-44(28-78)54(75)76)22-32-24-56-37-16-9-7-14-34(32)37/h4-10,12-17,24-25,29-30,36,39-45,56-57,66,77-78H,11,18-23,26-28,55H2,1-3H3,(H,58,73)(H,59,67)(H,60,72)(H,61,70)(H,62,69)(H,63,68)(H,64,71)(H,75,76)/t30-,36-,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChIKeyNEWGWDVFCBSNAS-KLMLHGRKSA-N
XLogP0.39
TPSA339.14 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.35
LogP ≤ 50.39
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid;technetium-99
CID 86345793
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10327546
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18260089
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 19943926
(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 91209922
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 19949111
4-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[2-[[1-[[1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22257288
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18742918
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 70701322
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18300285
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 15980047
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18750584

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid (CID 10307239) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is NEWGWDVFCBSNAS-KLMLHGRKSA-N. The full InChI is InChI=1S/C54H69N11O11S2/c1-29(2)20-39(60-51(72)43(26-66)63-47(68)36(55)27-77)48(69)62-42(23-33-25-57-38-17-10-8-15-35(33)38)53(74)65-19-11-18-45(65)52(73)58-30(3)46(67)59-40(21-31-12-5-4-6-13-31)49(70)61-41(50(71)64-44(28-78)54(75)76)22-32-24-56-37-16-9-7-14-34(32)37/h4-10,12-17,24-25,29-30,36,39-45,56-57,66,77-78H,11,18-23,26-28,55H2,1-3H3,(H,58,73)(H,59,67)(H,60,72)(H,61,70)(H,62,69)(H,63,68)(H,64,71)(H,75,76)/t30-,36-,39-,40-,41-,42-,43-,44-,45-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1112.35 g/mol, XLogP of 0.39, 27 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 10307239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).