tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C36H46N4O4 — CID 67820080

IUPACtert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C36H46N4O4/c1-35(2,3)44-34(43)38-30(19-22-10-6-5-7-11-22)32(41)40-36(4,20-27-21-37-29-13-9-8-12-28(27)29)33(42)39-31-25-15-23-14-24(17-25)18-26(31)16-23/h5-13,21,23-26,30-31,37H,14-20H2,1-4H3,(H,38,43)(H,39,42)(H,40,41)/t23?,24?,25?,26?,30-,31?,36+/m0/s1
InChIKeyNNYLIMMFPHZAQS-SNRIYVPLSA-N
MW598.79 g/mol
LogP5.66
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 67820080) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID67820080
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Nametert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C36H46N4O4/c1-35(2,3)44-34(43)38-30(19-22-10-6-5-7-11-22)32(41)40-36(4,20-27-21-37-29-13-9-8-12-28(27)29)33(42)39-31-25-15-23-14-24(17-25)18-26(31)16-23/h5-13,21,23-26,30-31,37H,14-20H2,1-4H3,(H,38,43)(H,39,42)(H,40,41)/t23?,24?,25?,26?,30-,31?,36+/m0/s1
InChIKeyNNYLIMMFPHZAQS-SNRIYVPLSA-N
XLogP5.66
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl] N-(2-adamantyl)carbamate
CID 54364595
(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
N-(2-adamantyl)-2-amino-3-(1H-indol-3-yl)-2-methylpropanamide
CID 22417241
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
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
tert-butyl N-[(2S)-1-(2-benzylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131720940
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-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-methyl-3-naphthalen-2-ylpropanoyl]amino]-4-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 10676757
2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetic acid
CID 18338541
3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
CID 70542472
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 67820080) is tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is NNYLIMMFPHZAQS-SNRIYVPLSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-35(2,3)44-34(43)38-30(19-22-10-6-5-7-11-22)32(41)40-36(4,20-27-21-37-29-13-9-8-12-28(27)29)33(42)39-31-25-15-23-14-24(17-25)18-26(31)16-23/h5-13,21,23-26,30-31,37H,14-20H2,1-4H3,(H,38,43)(H,39,42)(H,40,41)/t23?,24?,25?,26?,30-,31?,36+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 598.79 g/mol, XLogP of 5.66, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2R)-1-(2-adamantylamino)-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 67820080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).