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

C34H39N3O5 — CID 10603121

IUPAC(2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](c2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C34H39N3O5/c1-34(17-26-18-35-28-10-6-5-9-27(26)28,36-33(41)42-30-23-12-20-11-21(14-23)15-24(30)13-20)32(40)37-19-25(16-29(37)31(38)39)22-7-3-2-4-8-22/h2-10,18,20-21,23-25,29-30,35H,11-17,19H2,1H3,(H,36,41)(H,38,39)/t20?,21?,23?,24?,25-,29-,30?,34-/m1/s1
InChIKeyMVEKUOLJKGMOST-SGESLRAXSA-N
MW569.70 g/mol
LogP5.49
Rot. Bonds7

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

(2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid (PubChem CID 10603121) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is (2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
PubChem CID10603121
Molecular FormulaC34H39N3O5
Molecular Weight569.70 g/mol
Exact Mass569.29
IUPAC Name(2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](c2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C34H39N3O5/c1-34(17-26-18-35-28-10-6-5-9-27(26)28,36-33(41)42-30-23-12-20-11-21(14-23)15-24(30)13-20)32(40)37-19-25(16-29(37)31(38)39)22-7-3-2-4-8-22/h2-10,18,20-21,23-25,29-30,35H,11-17,19H2,1H3,(H,36,41)(H,38,39)/t20?,21?,23?,24?,25-,29-,30?,34-/m1/s1
InChIKeyMVEKUOLJKGMOST-SGESLRAXSA-N
XLogP5.49
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate
CID 10555823
2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetic acid
CID 18338541
2-adamantyl N-[(2R)-1-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 10791209
4-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 18386748
2-adamantyl N-[(2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhexan-2-yl]carbamate
CID 15754546
3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid
CID 14802543
(E)-4-[[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 14802544
cis-(1R,2S)-2-[[2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 57218079
2-adamantyl N-[(Z,2R)-1-(1H-indol-3-yl)-2-methyl-6-phenylhex-3-en-2-yl]carbamate
CID 15754545
2-adamantyl N-[1-[2-(1-benzothiophen-3-yl)ethylamino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 86747493
4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid
CID 14802507
4-[[(2R)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 14802521

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid (CID 10603121) is (2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid is C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](c2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is MVEKUOLJKGMOST-SGESLRAXSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-34(17-26-18-35-28-10-6-5-9-27(26)28,36-33(41)42-30-23-12-20-11-21(14-23)15-24(30)13-20)32(40)37-19-25(16-29(37)31(38)39)22-7-3-2-4-8-22/h2-10,18,20-21,23-25,29-30,35H,11-17,19H2,1H3,(H,36,41)(H,38,39)/t20?,21?,23?,24?,25-,29-,30?,34-/m1/s1.
What are the key properties of (2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
(2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 569.70 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10603121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).