[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate

C28H39N3O3 — CID 173338721

IUPAC[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC1CCN(C(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C28H39N3O3/c1-18-11-13-31(17-18)24(32)28(5,15-19-16-29-22-9-7-6-8-21(19)22)30-25(33)34-23-14-20-10-12-27(23,4)26(20,2)3/h6-9,16,18,20,23,29H,10-15,17H2,1-5H3,(H,30,33)/t18?,20-,23-,27-,28+/m1/s1
InChIKeyALIDOYIJVQCVQX-VXUSQNQSSA-N
MW465.64 g/mol
LogP5.28
Rot. Bonds5

About [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate

[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 173338721) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
PubChem CID173338721
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate
SMILESCC1CCN(C(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1
InChIInChI=1S/C28H39N3O3/c1-18-11-13-31(17-18)24(32)28(5,15-19-16-29-22-9-7-6-8-21(19)22)30-25(33)34-23-14-20-10-12-27(23,4)26(20,2)3/h6-9,16,18,20,23,29H,10-15,17H2,1-5H3,(H,30,33)/t18?,20-,23-,27-,28+/m1/s1
InChIKeyALIDOYIJVQCVQX-VXUSQNQSSA-N
XLogP5.28
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-(1H-indol-3-yl)-2-methyl-2-[(2-methylcyclohexyl)oxycarbonylamino]propanoic acid
CID 10428483
(2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 10603121
4-[[(2S,3S)-3-[[3-(1H-indol-3-yl)-2-methyl-1-[[(4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propyl]amino]-2-phenyloxiran-2-yl]amino]-4-oxobut-2-enoic acid
CID 56984792
4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate
CID 118719083
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 10074744
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
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
cyclopentyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 10455561
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate
CID 98169489
[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(2-imino-1-pyridinyl)acetate
CID 98169490
(2R)-2-(ethoxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 10017089

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate (CID 173338721) is [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate is CC1CCN(C(=O)[C@](C)(Cc2c[nH]c3ccccc23)NC(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1.
What is the InChIKey of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is ALIDOYIJVQCVQX-VXUSQNQSSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-18-11-13-31(17-18)24(32)28(5,15-19-16-29-22-9-7-6-8-21(19)22)30-25(33)34-23-14-20-10-12-27(23,4)26(20,2)3/h6-9,16,18,20,23,29H,10-15,17H2,1-5H3,(H,30,33)/t18?,20-,23-,27-,28+/m1/s1.
What are the key properties of [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate?
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 465.64 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-(3-methylpyrrolidin-1-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 173338721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).