N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide

C33H35Cl2N3O4S — CID 133194003

IUPACN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C33H35Cl2N3O4S/c1-33(2,3)36-32(40)30(20-23-12-6-5-7-13-23)37(21-26-27(34)17-11-18-28(26)35)31(39)22-38(43(4,41)42)29-19-10-15-24-14-8-9-16-25(24)29/h5-19,30H,20-22H2,1-4H3,(H,36,40)
InChIKeyPNBPJNGYKBQIKO-UHFFFAOYSA-N
MW640.63 g/mol
LogP6.47
Rot. Bonds10

About N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133194003) has the molecular formula C33H35Cl2N3O4S and a molecular weight of 640.63 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
PubChem CID133194003
Molecular FormulaC33H35Cl2N3O4S
Molecular Weight640.63 g/mol
Exact Mass639.17
IUPAC NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
SMILESCC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C33H35Cl2N3O4S/c1-33(2,3)36-32(40)30(20-23-12-6-5-7-13-23)37(21-26-27(34)17-11-18-28(26)35)31(39)22-38(43(4,41)42)29-19-10-15-24-14-8-9-16-25(24)29/h5-19,30H,20-22H2,1-4H3,(H,36,40)
InChIKeyPNBPJNGYKBQIKO-UHFFFAOYSA-N
XLogP6.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133193973
N-tert-butyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 133147557
(2R)-N-tert-butyl-2-[(3-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 125100133
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125102364
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 133212422
2-[(3-bromophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192905
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147941
N-tert-butyl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147549
2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635003
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125102474
2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192908
(2R)-N-tert-butyl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125095508

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide (CID 133194003) is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is PNBPJNGYKBQIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N3O4S/c1-33(2,3)36-32(40)30(20-23-12-6-5-7-13-23)37(21-26-27(34)17-11-18-28(26)35)31(39)22-38(43(4,41)42)29-19-10-15-24-14-8-9-16-25(24)29/h5-19,30H,20-22H2,1-4H3,(H,36,40).
What are the key properties of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 640.63 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133194003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).