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

C30H39N3O3 — CID 10791209

IUPAC2-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
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C30H39N3O3/c1-30(15-23-16-31-25-5-3-2-4-24(23)25,28(34)32-26-14-17-6-7-20(26)9-17)33-29(35)36-27-21-10-18-8-19(12-21)13-22(27)11-18/h2-5,16-22,26-27,31H,6-15H2,1H3,(H,32,34)(H,33,35)/t17-,18?,19?,20+,21?,22?,26+,27?,30-/m1/s1
InChIKeyXTPVNHXXGJMKSP-QQQFYTFLSA-N
MW489.66 g/mol
LogP5.32
Rot. Bonds6

About 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

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 (PubChem CID 10791209) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID10791209
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Name2-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
SMILESC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C30H39N3O3/c1-30(15-23-16-31-25-5-3-2-4-24(23)25,28(34)32-26-14-17-6-7-20(26)9-17)33-29(35)36-27-21-10-18-8-19(12-21)13-22(27)11-18/h2-5,16-22,26-27,31H,6-15H2,1H3,(H,32,34)(H,33,35)/t17-,18?,19?,20+,21?,22?,26+,27?,30-/m1/s1
InChIKeyXTPVNHXXGJMKSP-QQQFYTFLSA-N
XLogP5.32
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetic acid
CID 18338541
4-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]butanoic acid
CID 18386748
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
(2R,4S)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 10603121
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
(E)-4-[[2-[[2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 14802544
(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
4-[[(2R)-2-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-3-phenylpropyl]amino]-4-oxobutanoic acid
CID 14802521
2-adamantyl N-[(2R)-3-(1H-indol-3-yl)-1-[[(2R)-2-[[4-(methoxyamino)-4-oxobutanoyl]amino]-2-phenylethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 15673182
[3-[[(1S)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-3-oxopropyl]phosphonic acid
CID 73354293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is XTPVNHXXGJMKSP-QQQFYTFLSA-N. The full InChI is InChI=1S/C30H39N3O3/c1-30(15-23-16-31-25-5-3-2-4-24(23)25,28(34)32-26-14-17-6-7-20(26)9-17)33-29(35)36-27-21-10-18-8-19(12-21)13-22(27)11-18/h2-5,16-22,26-27,31H,6-15H2,1H3,(H,32,34)(H,33,35)/t17-,18?,19?,20+,21?,22?,26+,27?,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 489.66 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10791209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).