(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide

C25H35N3O5S — CID 100620131

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H35N3O5S/c1-7-19(3)26-25(30)20(4)28(16-21-10-12-22(33-6)13-11-21)24(29)17-27(5)34(31,32)23-14-8-18(2)9-15-23/h8-15,19-20H,7,16-17H2,1-6H3,(H,26,30)/t19-,20+/m0/s1
InChIKeyTWGBLJQPFLRTCH-VQTJNVASSA-N
MW489.64 g/mol
LogP2.96
Rot. Bonds11

About (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide (PubChem CID 100620131) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
PubChem CID100620131
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H35N3O5S/c1-7-19(3)26-25(30)20(4)28(16-21-10-12-22(33-6)13-11-21)24(29)17-27(5)34(31,32)23-14-8-18(2)9-15-23/h8-15,19-20H,7,16-17H2,1-6H3,(H,26,30)/t19-,20+/m0/s1
InChIKeyTWGBLJQPFLRTCH-VQTJNVASSA-N
XLogP2.96
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125099583
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100547348
(2S)-N-[(2R)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125098169
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100621822
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125093030
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100544752
2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylpropanamide
CID 132944062
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125075481
N-butan-2-yl-2-[(4-methoxyphenyl)methyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]propanamide
CID 132732568
N-butan-2-yl-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132745516
(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125061728
N-butan-2-yl-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132745512

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide (CID 100620131) is (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
The InChIKey is TWGBLJQPFLRTCH-VQTJNVASSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-7-19(3)26-25(30)20(4)28(16-21-10-12-22(33-6)13-11-21)24(29)17-27(5)34(31,32)23-14-8-18(2)9-15-23/h8-15,19-20H,7,16-17H2,1-6H3,(H,26,30)/t19-,20+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide has a molecular weight of 489.64 g/mol, XLogP of 2.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide is sourced from PubChem (CID 100620131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).