(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C28H30Br2N2O2S — CID 100523812

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C28H30Br2N2O2S/c1-20(2)31-28(34)26(16-21-6-4-3-5-7-21)32(17-22-8-12-24(29)13-9-22)27(33)19-35-18-23-10-14-25(30)15-11-23/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)/t26-/m1/s1
InChIKeyNXTJRZZXWONEPM-AREMUKBSSA-N
MW618.44 g/mol
LogP6.61
Rot. Bonds11

About (2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100523812) has the molecular formula C28H30Br2N2O2S and a molecular weight of 618.44 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100523812
Molecular FormulaC28H30Br2N2O2S
Molecular Weight618.44 g/mol
Exact Mass616.04
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Br)cc1
InChIInChI=1S/C28H30Br2N2O2S/c1-20(2)31-28(34)26(16-21-6-4-3-5-7-21)32(17-22-8-12-24(29)13-9-22)27(33)19-35-18-23-10-14-25(30)15-11-23/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)/t26-/m1/s1
InChIKeyNXTJRZZXWONEPM-AREMUKBSSA-N
XLogP6.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.44
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257878
2-[(4-bromophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257622
2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228778
(2R)-2-[(4-bromophenyl)methyl-[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528390
(2S)-2-[3-benzylsulfanylpropanoyl-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527377
2-[[2-[(4-bromophenyl)methylsulfanyl]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262359
(2S)-2-[(4-fluorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516558
2-[(4-chlorophenyl)methyl-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256570
2-[benzyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132625049
(2S)-2-[(2-benzylsulfanylacetyl)-[(4-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633275
(2S)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100633822
2-[(4-bromophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132627402

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100523812) is (2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is NXTJRZZXWONEPM-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30Br2N2O2S/c1-20(2)31-28(34)26(16-21-6-4-3-5-7-21)32(17-22-8-12-24(29)13-9-22)27(33)19-35-18-23-10-14-25(30)15-11-23/h3-15,20,26H,16-19H2,1-2H3,(H,31,34)/t26-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 618.44 g/mol, XLogP of 6.61, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100523812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).