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

C35H41N3O6 — CID 11801718

IUPAC(2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C35H41N3O6/c1-35(17-26-18-36-29-10-6-5-9-28(26)29,37-34(42)44-31-24-12-22-11-23(14-24)15-25(31)13-22)33(41)38-19-27(16-30(38)32(39)40)43-20-21-7-3-2-4-8-21/h2-10,18,22-25,27,30-31,36H,11-17,19-20H2,1H3,(H,37,42)(H,39,40)/t22?,23?,24?,25?,27-,30-,31?,35-/m1/s1
InChIKeyGHHGZGMQAUFGKV-FQHGAJMASA-N
MW599.73 g/mol
LogP5.29
Rot. Bonds9

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

(2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (PubChem CID 11801718) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
PubChem CID11801718
Molecular FormulaC35H41N3O6
Molecular Weight599.73 g/mol
Exact Mass599.30
IUPAC Name(2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C35H41N3O6/c1-35(17-26-18-36-29-10-6-5-9-28(26)29,37-34(42)44-31-24-12-22-11-23(14-24)15-25(31)13-22)33(41)38-19-27(16-30(38)32(39)40)43-20-21-7-3-2-4-8-21/h2-10,18,22-25,27,30-31,36H,11-17,19-20H2,1H3,(H,37,42)(H,39,40)/t22?,23?,24?,25?,27-,30-,31?,35-/m1/s1
InChIKeyGHHGZGMQAUFGKV-FQHGAJMASA-N
XLogP5.29
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid (CID 11801718) is (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
The InChIKey is GHHGZGMQAUFGKV-FQHGAJMASA-N. The full InChI is InChI=1S/C35H41N3O6/c1-35(17-26-18-36-29-10-6-5-9-28(26)29,37-34(42)44-31-24-12-22-11-23(14-24)15-25(31)13-22)33(41)38-19-27(16-30(38)32(39)40)43-20-21-7-3-2-4-8-21/h2-10,18,22-25,27,30-31,36H,11-17,19-20H2,1H3,(H,37,42)(H,39,40)/t22?,23?,24?,25?,27-,30-,31?,35-/m1/s1.
What are the key properties of (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid has a molecular weight of 599.73 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11801718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).