1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C37H51N5O7S — CID 132549538

About 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 132549538) has the molecular formula C37H51N5O7S and a molecular weight of 709.91 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 132549538
• Molecular Formula: C37H51N5O7S
• Molecular Weight: 709.91 g/mol
• Exact Mass: 709.35
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CC(C)CNC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N(C)[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O
• InChI: InChI=1S/C37H51N5O7S/c1-24(2)22-39-36(46)34(26(4)43)38-23-33(44)32(18-27-14-10-8-11-15-27)40-35(45)29-19-30(21-31(20-29)42(6)50(7,48)49)37(47)41(5)25(3)28-16-12-9-13-17-28/h8-17,19-21,24-26,32-34,38,43-44H,18,22-23H2,1-7H3,(H,39,46)(H,40,45)/t25-,26+,32+,33-,34+/m1/s1
• InChIKey: JKFVQEJBRVYVIK-DQORTJNWSA-N
• XLogP: 2.73
• TPSA: 168.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 132549538) is 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC(C)CNC(=O)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N(C)[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)[C@H](C)O.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is JKFVQEJBRVYVIK-DQORTJNWSA-N. The full InChI is InChI=1S/C37H51N5O7S/c1-24(2)22-39-36(46)34(26(4)43)38-23-33(44)32(18-27-14-10-8-11-15-27)40-35(45)29-19-30(21-31(20-29)42(6)50(7,48)49)37(47)41(5)25(3)28-16-12-9-13-17-28/h8-17,19-21,24-26,32-34,38,43-44H,18,22-23H2,1-7H3,(H,39,46)(H,40,45)/t25-,26+,32+,33-,34+/m1/s1.

What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 709.91 g/mol, XLogP of 2.73, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-1-phenylbutan-2-yl]-3-N-methyl-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 132549538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).