[(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

C31H39N3O3 — CID 10074744

IUPAC[(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
SMILESC[C@@H]1[C@@H](OC(=O)NC(C)(Cc2c[nH]c3ccccc23)C(=O)NCCc2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C31H39N3O3/c1-20-25-16-23(30(25,2)3)17-27(20)37-29(36)34-31(4,18-22-19-33-26-13-9-8-12-24(22)26)28(35)32-15-14-21-10-6-5-7-11-21/h5-13,19-20,23,25,27,33H,14-18H2,1-4H3,(H,32,35)(H,34,36)/t20-,23+,25-,27-,31?/m0/s1
InChIKeyXHGFSOGHGIZBEL-BQBXBGBDSA-N
MW501.67 g/mol
LogP5.62
Rot. Bonds8

About [(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

[(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 (PubChem CID 10074744) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10074744
Molecular FormulaC31H39N3O3
Molecular Weight501.67 g/mol
Exact Mass501.30
IUPAC Name[(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
SMILESC[C@@H]1[C@@H](OC(=O)NC(C)(Cc2c[nH]c3ccccc23)C(=O)NCCc2ccccc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C31H39N3O3/c1-20-25-16-23(30(25,2)3)17-27(20)37-29(36)34-31(4,18-22-19-33-26-13-9-8-12-24(22)26)28(35)32-15-14-21-10-6-5-7-11-21/h5-13,19-20,23,25,27,33H,14-18H2,1-4H3,(H,32,35)(H,34,36)/t20-,23+,25-,27-,31?/m0/s1
InChIKeyXHGFSOGHGIZBEL-BQBXBGBDSA-N
XLogP5.62
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

cyclopentyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 10455561
3-(1H-indol-3-yl)-2,2-dimethyl-N-(2-phenylethyl)propanamide
CID 23356005
(2,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 57261981
4-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 18386748
2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetic acid
CID 18338541
2-adamantyl N-[1-[2-(1-benzothiophen-3-yl)ethylamino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 86747493
(2R)-3-(1H-indol-3-yl)-2-methyl-2-[(2-methylcyclohexyl)oxycarbonylamino]propanoic acid
CID 10428483
2-(1H-indol-3-ylmethyl)-2-methyl-N-(2-phenylethyl)butanamide
CID 54112601
(3S)-3-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R)-2-methylcyclohexyl]oxycarbonylamino]propanoyl]amino]-4-phenylbutanoic acid
CID 10052360
[(1R,2R)-2-methylcyclohexyl] N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 23900136
(4-fluorophenyl)methyl-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamic acid
CID 67600506
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1[C@@H](OC(=O)NC(C)(Cc2c[nH]c3ccccc23)C(=O)NCCc2ccccc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [(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?
The InChIKey is XHGFSOGHGIZBEL-BQBXBGBDSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-20-25-16-23(30(25,2)3)17-27(20)37-29(36)34-31(4,18-22-19-33-26-13-9-8-12-24(22)26)28(35)32-15-14-21-10-6-5-7-11-21/h5-13,19-20,23,25,27,33H,14-18H2,1-4H3,(H,32,35)(H,34,36)/t20-,23+,25-,27-,31?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 501.67 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10074744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).