(2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid

C34H39N3O6 — CID 10579208

IUPAC(2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
SMILESC[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C34H39N3O6/c1-34(17-24-18-35-28-10-6-5-9-27(24)28,36-33(41)43-30-22-12-20-11-21(14-22)15-23(30)13-20)32(40)37-19-26(16-29(37)31(38)39)42-25-7-3-2-4-8-25/h2-10,18,20-23,26,29-30,35H,11-17,19H2,1H3,(H,36,41)(H,38,39)/t20?,21?,22?,23?,26-,29-,30?,34+/m1/s1
InChIKeyLHVGZIIAYJDNGW-FZHFXUHZSA-N
MW585.70 g/mol
LogP5.15
Rot. Bonds8

About (2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid

(2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid (PubChem CID 10579208) has the molecular formula C34H39N3O6 and a molecular weight of 585.70 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
PubChem CID10579208
Molecular FormulaC34H39N3O6
Molecular Weight585.70 g/mol
Exact Mass585.28
IUPAC Name(2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid
SMILESC[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C34H39N3O6/c1-34(17-24-18-35-28-10-6-5-9-27(24)28,36-33(41)43-30-22-12-20-11-21(14-22)15-23(30)13-20)32(40)37-19-26(16-29(37)31(38)39)42-25-7-3-2-4-8-25/h2-10,18,20-23,26,29-30,35H,11-17,19H2,1H3,(H,36,41)(H,38,39)/t20?,21?,22?,23?,26-,29-,30?,34+/m1/s1
InChIKeyLHVGZIIAYJDNGW-FZHFXUHZSA-N
XLogP5.15
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.70
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid (CID 10579208) is (2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid is C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
The InChIKey is LHVGZIIAYJDNGW-FZHFXUHZSA-N. The full InChI is InChI=1S/C34H39N3O6/c1-34(17-24-18-35-28-10-6-5-9-27(24)28,36-33(41)43-30-22-12-20-11-21(14-22)15-23(30)13-20)32(40)37-19-26(16-29(37)31(38)39)42-25-7-3-2-4-8-25/h2-10,18,20-23,26,29-30,35H,11-17,19H2,1H3,(H,36,41)(H,38,39)/t20?,21?,22?,23?,26-,29-,30?,34+/m1/s1.
What are the key properties of (2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid has a molecular weight of 585.70 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10579208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).