N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C31H45N3O2 — CID 93116381

IUPACN-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCC(C)[C@H](O)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C31H45N3O2/c1-22(2)29(35)20-34(23(3)4)21-30(36)33(19-24-12-14-26(15-13-24)31(5,6)7)17-16-25-18-32-28-11-9-8-10-27(25)28/h8-15,18,22-23,29,32,35H,16-17,19-21H2,1-7H3/t29-/m1/s1
InChIKeyOQBKLQBOZCMYMW-GDLZYMKVSA-N
MW491.72 g/mol
LogP5.76
Rot. Bonds11

About N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 93116381) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID93116381
Molecular FormulaC31H45N3O2
Molecular Weight491.72 g/mol
Exact Mass491.35
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCC(C)[C@H](O)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C31H45N3O2/c1-22(2)29(35)20-34(23(3)4)21-30(36)33(19-24-12-14-26(15-13-24)31(5,6)7)17-16-25-18-32-28-11-9-8-10-27(25)28/h8-15,18,22-23,29,32,35H,16-17,19-21H2,1-7H3/t29-/m1/s1
InChIKeyOQBKLQBOZCMYMW-GDLZYMKVSA-N
XLogP5.76
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 98623125
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 4592549
N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide
CID 24717593
2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 24717799
2-[butyl-[(2S)-2-hydroxypentyl]amino]-N-[(4-tert-butylphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 93116372
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide
CID 42772340
N-[(4-tert-butylphenyl)methyl]-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 98281434
2-[acetyl(propan-2-yl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42770579
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4123268
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 42772532
4-tert-butyl-N-[2-[(3,4-dichlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4276703
3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 42770581

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 93116381) is N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CC(C)[C@H](O)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)C(C)C.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is OQBKLQBOZCMYMW-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H45N3O2/c1-22(2)29(35)20-34(23(3)4)21-30(36)33(19-24-12-14-26(15-13-24)31(5,6)7)17-16-25-18-32-28-11-9-8-10-27(25)28/h8-15,18,22-23,29,32,35H,16-17,19-21H2,1-7H3/t29-/m1/s1.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 491.72 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 93116381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).