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

C28H41N3O4S — CID 125070110

IUPACN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-7-23(4)29-28(33)24(5)30(19-17-25-12-9-8-10-13-25)27(32)14-11-18-31(36(6,34)35)26-16-15-21(2)22(3)20-26/h8-10,12-13,15-16,20,23-24H,7,11,14,17-19H2,1-6H3,(H,29,33)/t23-,24+/m1/s1
InChIKeyCEBHHZMNGKFQNP-RPWUZVMVSA-N
MW515.72 g/mol
LogP4.22
Rot. Bonds13

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

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (PubChem CID 125070110) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
PubChem CID125070110
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O4S/c1-7-23(4)29-28(33)24(5)30(19-17-25-12-9-8-10-13-25)27(32)14-11-18-31(36(6,34)35)26-16-15-21(2)22(3)20-26/h8-10,12-13,15-16,20,23-24H,7,11,14,17-19H2,1-6H3,(H,29,33)/t23-,24+/m1/s1
InChIKeyCEBHHZMNGKFQNP-RPWUZVMVSA-N
XLogP4.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125067427
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 132680137
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125084285
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132725801
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125090417
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100638424
N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125073339
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125085622
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 125074878
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100617562
(2S)-2-[benzyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125073973
(2S)-N-[(2S)-butan-2-yl]-2-[4-(N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125077734

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (CID 125070110) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The InChIKey is CEBHHZMNGKFQNP-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-7-23(4)29-28(33)24(5)30(19-17-25-12-9-8-10-13-25)27(32)14-11-18-31(36(6,34)35)26-16-15-21(2)22(3)20-26/h8-10,12-13,15-16,20,23-24H,7,11,14,17-19H2,1-6H3,(H,29,33)/t23-,24+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide has a molecular weight of 515.72 g/mol, XLogP of 4.22, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 125070110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).