(3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid

C28H37N3O5 — CID 70202703

IUPAC(3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid
SMILESCOc1ccccc1CCC(CNC(=O)OC(C)(C)C)N[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H37N3O5/c1-28(2,3)36-27(34)30-18-21(14-13-19-9-5-8-12-25(19)35-4)31-22(16-26(32)33)15-20-17-29-24-11-7-6-10-23(20)24/h5-12,17,21-22,29,31H,13-16,18H2,1-4H3,(H,30,34)(H,32,33)/t21?,22-/m1/s1
InChIKeyFXZIUIBQYNDMKP-FOIFJWKZSA-N
MW495.62 g/mol
LogP4.68
Rot. Bonds12

About (3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid

(3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid (PubChem CID 70202703) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is (3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid
PubChem CID70202703
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name(3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid
SMILESCOc1ccccc1CCC(CNC(=O)OC(C)(C)C)N[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C28H37N3O5/c1-28(2,3)36-27(34)30-18-21(14-13-19-9-5-8-12-25(19)35-4)31-22(16-26(32)33)15-20-17-29-24-11-7-6-10-23(20)24/h5-12,17,21-22,29,31H,13-16,18H2,1-4H3,(H,30,34)(H,32,33)/t21?,22-/m1/s1
InChIKeyFXZIUIBQYNDMKP-FOIFJWKZSA-N
XLogP4.68
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
(3R)-4-(1H-indol-3-yl)-3-[2-[1-(2-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid
CID 70202705
(3S)-3-[[1-amino-4-(4-methoxyphenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 70202914
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
4-(1H-indol-3-yl)-3-[2-[1-(4-methoxyphenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]butanoic acid
CID 70206126
(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7010027
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
prop-2-enyl N-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 140937778
(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 2755944
(3S)-3-[[1-amino-4-(2-fluorophenyl)butan-2-yl]amino]-4-(1H-indol-3-yl)butanoic acid
CID 70199036

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid?
The IUPAC name of (3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid (CID 70202703) is (3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid.
What is the SMILES notation for (3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid?
The canonical SMILES for (3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid is COc1ccccc1CCC(CNC(=O)OC(C)(C)C)N[C@@H](CC(=O)O)Cc1c[nH]c2ccccc12.
What is the InChIKey of (3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid?
The InChIKey is FXZIUIBQYNDMKP-FOIFJWKZSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-28(2,3)36-27(34)30-18-21(14-13-19-9-5-8-12-25(19)35-4)31-22(16-26(32)33)15-20-17-29-24-11-7-6-10-23(20)24/h5-12,17,21-22,29,31H,13-16,18H2,1-4H3,(H,30,34)(H,32,33)/t21?,22-/m1/s1.
What are the key properties of (3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid?
(3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid has a molecular weight of 495.62 g/mol, XLogP of 4.68, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(1H-indol-3-yl)-3-[[4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]amino]butanoic acid is sourced from PubChem (CID 70202703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).