(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C35H44N6O6 — CID 71390931

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)C[C@@H](NC=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C35H44N6O6/c1-20(2)13-28(38-19-42)32(43)40-30(15-22-17-36-26-11-7-5-9-24(22)26)34(45)39-29(14-21(3)4)33(44)41-31(35(46)47)16-23-18-37-27-12-8-6-10-25(23)27/h5-12,17-21,28-31,36-37H,13-16H2,1-4H3,(H,38,42)(H,39,45)(H,40,43)(H,41,44)(H,46,47)/t28-,29-,30+,31+/m1/s1
InChIKeyPTAZUESCIYXDML-VKONIRKNSA-N
MW644.77 g/mol
LogP3.18
Rot. Bonds17

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 71390931) has the molecular formula C35H44N6O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID71390931
Molecular FormulaC35H44N6O6
Molecular Weight644.77 g/mol
Exact Mass644.33
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)C[C@@H](NC=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C35H44N6O6/c1-20(2)13-28(38-19-42)32(43)40-30(15-22-17-36-26-11-7-5-9-24(22)26)34(45)39-29(14-21(3)4)33(44)41-31(35(46)47)16-23-18-37-27-12-8-6-10-25(23)27/h5-12,17-21,28-31,36-37H,13-16H2,1-4H3,(H,38,42)(H,39,45)(H,40,43)(H,41,44)(H,46,47)/t28-,29-,30+,31+/m1/s1
InChIKeyPTAZUESCIYXDML-VKONIRKNSA-N
XLogP3.18
TPSA185.28 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 53.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18236820
2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 14308361
3-(1H-indol-3-yl)-2-[[4-methyl-2-(phosphonoamino)pentanoyl]amino]propanoic acid
CID 18724266
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18232551

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 71390931) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)C[C@@H](NC=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is PTAZUESCIYXDML-VKONIRKNSA-N. The full InChI is InChI=1S/C35H44N6O6/c1-20(2)13-28(38-19-42)32(43)40-30(15-22-17-36-26-11-7-5-9-24(22)26)34(45)39-29(14-21(3)4)33(44)41-31(35(46)47)16-23-18-37-27-12-8-6-10-25(23)27/h5-12,17-21,28-31,36-37H,13-16H2,1-4H3,(H,38,42)(H,39,45)(H,40,43)(H,41,44)(H,46,47)/t28-,29-,30+,31+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 644.77 g/mol, XLogP of 3.18, 17 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 71390931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).