(2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide

C31H38N2O — CID 134338824

IUPAC(2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(C[C@H](N)C(=O)N[C@@H]2CCC(C)(C)c3ccc(Cc4ccccc4)cc32)c(C)c1
InChIInChI=1S/C31H38N2O/c1-20-15-21(2)25(22(3)16-20)19-28(32)30(34)33-29-13-14-31(4,5)27-12-11-24(18-26(27)29)17-23-9-7-6-8-10-23/h6-12,15-16,18,28-29H,13-14,17,19,32H2,1-5H3,(H,33,34)/t28-,29+/m0/s1
InChIKeyQBJUIRGINBJPIK-URLMMPGGSA-N
MW454.66 g/mol
LogP6.00
Rot. Bonds6

About (2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide

(2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide (PubChem CID 134338824) has the molecular formula C31H38N2O and a molecular weight of 454.66 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide
PubChem CID134338824
Molecular FormulaC31H38N2O
Molecular Weight454.66 g/mol
Exact Mass454.30
IUPAC Name(2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide
SMILESCc1cc(C)c(C[C@H](N)C(=O)N[C@@H]2CCC(C)(C)c3ccc(Cc4ccccc4)cc32)c(C)c1
InChIInChI=1S/C31H38N2O/c1-20-15-21(2)25(22(3)16-20)19-28(32)30(34)33-29-13-14-31(4,5)27-12-11-24(18-26(27)29)17-23-9-7-6-8-10-23/h6-12,15-16,18,28-29H,13-14,17,19,32H2,1-5H3,(H,33,34)/t28-,29+/m0/s1
InChIKeyQBJUIRGINBJPIK-URLMMPGGSA-N
XLogP6.00
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide (CID 134338824) is (2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide is Cc1cc(C)c(C[C@H](N)C(=O)N[C@@H]2CCC(C)(C)c3ccc(Cc4ccccc4)cc32)c(C)c1.
What is the InChIKey of (2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is QBJUIRGINBJPIK-URLMMPGGSA-N. The full InChI is InChI=1S/C31H38N2O/c1-20-15-21(2)25(22(3)16-20)19-28(32)30(34)33-29-13-14-31(4,5)27-12-11-24(18-26(27)29)17-23-9-7-6-8-10-23/h6-12,15-16,18,28-29H,13-14,17,19,32H2,1-5H3,(H,33,34)/t28-,29+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 454.66 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R)-7-benzyl-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-3-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 134338824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).