N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

C27H38BrN3O4S — CID 125111667

IUPACN-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C27H38BrN3O4S/c1-7-20(3)29-27(33)22(5)30(18-23-12-9-13-24(28)17-23)26(32)15-10-16-31(36(6,34)35)25-14-8-11-19(2)21(25)4/h8-9,11-14,17,20,22H,7,10,15-16,18H2,1-6H3,(H,29,33)/t20-,22-/m0/s1
InChIKeyXDHKSYLZAZKXRR-UNMCSNQZSA-N
MW580.59 g/mol
LogP4.94
Rot. Bonds12

About N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide

N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125111667) has the molecular formula C27H38BrN3O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID125111667
Molecular FormulaC27H38BrN3O4S
Molecular Weight580.59 g/mol
Exact Mass579.18
IUPAC NameN-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C27H38BrN3O4S/c1-7-20(3)29-27(33)22(5)30(18-23-12-9-13-24(28)17-23)26(32)15-10-16-31(36(6,34)35)25-14-8-11-19(2)21(25)4/h8-9,11-14,17,20,22H,7,10,15-16,18H2,1-6H3,(H,29,33)/t20-,22-/m0/s1
InChIKeyXDHKSYLZAZKXRR-UNMCSNQZSA-N
XLogP4.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 133226395
N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133228722
N-[(3-bromophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125085430
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125081201
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125091885
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100574540
N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125088840
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100531283
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 125068752
N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133226401
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125076338
N-benzyl-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132678007

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide (CID 125111667) is N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is XDHKSYLZAZKXRR-UNMCSNQZSA-N. The full InChI is InChI=1S/C27H38BrN3O4S/c1-7-20(3)29-27(33)22(5)30(18-23-12-9-13-24(28)17-23)26(32)15-10-16-31(36(6,34)35)25-14-8-11-19(2)21(25)4/h8-9,11-14,17,20,22H,7,10,15-16,18H2,1-6H3,(H,29,33)/t20-,22-/m0/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide?
N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 580.59 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125111667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).