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

C27H36N6O6S2 — CID 134826295

IUPAC(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C27H36N6O6S2/c28-17(11-15-12-29-18-6-2-1-5-16(15)18)23(34)30-19(13-40)25(36)33-10-4-8-22(33)26(37)32-9-3-7-21(32)24(35)31-20(14-41)27(38)39/h1-2,5-6,12,17,19-22,29,40-41H,3-4,7-11,13-14,28H2,(H,30,34)(H,31,35)(H,38,39)/t17-,19-,20-,21-,22-/m0/s1
InChIKeyDKPVZIISHAFUAA-ZONLJJFTSA-N
MW604.76 g/mol
LogP-0.07
Rot. Bonds11

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

(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 134826295) has the molecular formula C27H36N6O6S2 and a molecular weight of 604.76 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
PubChem CID134826295
Molecular FormulaC27H36N6O6S2
Molecular Weight604.76 g/mol
Exact Mass604.21
IUPAC Name(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O
InChIInChI=1S/C27H36N6O6S2/c28-17(11-15-12-29-18-6-2-1-5-16(15)18)23(34)30-19(13-40)25(36)33-10-4-8-22(33)26(37)32-9-3-7-21(32)24(35)31-20(14-41)27(38)39/h1-2,5-6,12,17,19-22,29,40-41H,3-4,7-11,13-14,28H2,(H,30,34)(H,31,35)(H,38,39)/t17-,19-,20-,21-,22-/m0/s1
InChIKeyDKPVZIISHAFUAA-ZONLJJFTSA-N
XLogP-0.07
TPSA177.93 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.76
LogP ≤ 5-0.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-sulfanylethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 19944328
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-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 19944339
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19949514
2-[[1-[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 19944726
1-[2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19942146
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 19946320
6-amino-2-[[1-[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 19947913
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 19942345
2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 19947647

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 134826295) is (2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is DKPVZIISHAFUAA-ZONLJJFTSA-N. The full InChI is InChI=1S/C27H36N6O6S2/c28-17(11-15-12-29-18-6-2-1-5-16(15)18)23(34)30-19(13-40)25(36)33-10-4-8-22(33)26(37)32-9-3-7-21(32)24(35)31-20(14-41)27(38)39/h1-2,5-6,12,17,19-22,29,40-41H,3-4,7-11,13-14,28H2,(H,30,34)(H,31,35)(H,38,39)/t17-,19-,20-,21-,22-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?
(2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 604.76 g/mol, XLogP of -0.07, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[(2S)-1-[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 134826295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).