(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide

C27H36Cl2N2O2 — CID 100595722

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H36Cl2N2O2/c1-7-18(2)30-26(33)19(3)31(17-22-23(28)9-8-10-24(22)29)25(32)16-13-20-11-14-21(15-12-20)27(4,5)6/h8-12,14-15,18-19H,7,13,16-17H2,1-6H3,(H,30,33)/t18-,19+/m0/s1
InChIKeyICWDVKJRGSEIHQ-RBUKOAKNSA-N
MW491.50 g/mol
LogP6.56
Rot. Bonds9

About (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide (PubChem CID 100595722) has the molecular formula C27H36Cl2N2O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide
PubChem CID100595722
Molecular FormulaC27H36Cl2N2O2
Molecular Weight491.50 g/mol
Exact Mass490.22
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H36Cl2N2O2/c1-7-18(2)30-26(33)19(3)31(17-22-23(28)9-8-10-24(22)29)25(32)16-13-20-11-14-21(15-12-20)27(4,5)6/h8-12,14-15,18-19H,7,13,16-17H2,1-6H3,(H,30,33)/t18-,19+/m0/s1
InChIKeyICWDVKJRGSEIHQ-RBUKOAKNSA-N
XLogP6.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 100597803
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-chlorophenyl)methyl]amino]propanamide
CID 100563364
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 132702261
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 100599256
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 100572188
N-butan-2-yl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132743636
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100598532
(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 100693866
(2S)-2-[(2,6-dichlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 100710308
(2S)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100617441
(2S)-N-[(2R)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100617427
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]propanamide
CID 132720497

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide (CID 100595722) is (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The InChIKey is ICWDVKJRGSEIHQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C27H36Cl2N2O2/c1-7-18(2)30-26(33)19(3)31(17-22-23(28)9-8-10-24(22)29)25(32)16-13-20-11-14-21(15-12-20)27(4,5)6/h8-12,14-15,18-19H,7,13,16-17H2,1-6H3,(H,30,33)/t18-,19+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide has a molecular weight of 491.50 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[3-(4-tert-butylphenyl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100595722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).