methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate

C35H40FN3O6 — CID 10555823

IUPACmethyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccc(F)cc2)CN1C(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C35H40FN3O6/c1-35(17-24-18-37-29-6-4-3-5-28(24)29,38-34(42)45-31-22-12-20-11-21(14-22)15-23(31)13-20)33(41)39-19-27(16-30(39)32(40)43-2)44-26-9-7-25(36)8-10-26/h3-10,18,20-23,27,30-31,37H,11-17,19H2,1-2H3,(H,38,42)/t20?,21?,22?,23?,27-,30-,31?,35-/m1/s1
InChIKeyBXVCTSLMNBTKRT-GZPNJTFPSA-N
MW617.72 g/mol
LogP5.38
Rot. Bonds8

About methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate

methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate (PubChem CID 10555823) has the molecular formula C35H40FN3O6 and a molecular weight of 617.72 g/mol. Its IUPAC name is methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate
PubChem CID10555823
Molecular FormulaC35H40FN3O6
Molecular Weight617.72 g/mol
Exact Mass617.29
IUPAC Namemethyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](Oc2ccc(F)cc2)CN1C(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C35H40FN3O6/c1-35(17-24-18-37-29-6-4-3-5-28(24)29,38-34(42)45-31-22-12-20-11-21(14-22)15-23(31)13-20)33(41)39-19-27(16-30(39)32(40)43-2)44-26-9-7-25(36)8-10-26/h3-10,18,20-23,27,30-31,37H,11-17,19H2,1-2H3,(H,38,42)/t20?,21?,22?,23?,27-,30-,31?,35-/m1/s1
InChIKeyBXVCTSLMNBTKRT-GZPNJTFPSA-N
XLogP5.38
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 10603121
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
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
3-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropanoic acid
CID 14802543
4-[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethoxy]-4-oxobutanoic acid
CID 14802507
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
4-[[(2R)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 14802521
(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10100847

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate (CID 10555823) is methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](Oc2ccc(F)cc2)CN1C(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is BXVCTSLMNBTKRT-GZPNJTFPSA-N. The full InChI is InChI=1S/C35H40FN3O6/c1-35(17-24-18-37-29-6-4-3-5-28(24)29,38-34(42)45-31-22-12-20-11-21(14-22)15-23(31)13-20)33(41)39-19-27(16-30(39)32(40)43-2)44-26-9-7-25(36)8-10-26/h3-10,18,20-23,27,30-31,37H,11-17,19H2,1-2H3,(H,38,42)/t20?,21?,22?,23?,27-,30-,31?,35-/m1/s1.
What are the key properties of methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate?
methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 617.72 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10555823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).