(2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide

C33H61N7O9S — CID 45482940

About (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide

(2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide (PubChem CID 45482940) has the molecular formula C33H61N7O9S and a molecular weight of 731.96 g/mol. Its IUPAC name is (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide
• PubChem CID: 45482940
• Molecular Formula: C33H61N7O9S
• Molecular Weight: 731.96 g/mol
• Exact Mass: 731.43
• IUPAC Name: (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N(C)[C@H](C(=O)N(C)CC(N)=O)C(C)C)N(C)C(C)=O
• InChI: InChI=1S/C33H61N7O9S/c1-14-22(6)29(38(10)23(7)41)33(47)37(9)19-27(43)39(11)25(17-20(2)3)30(44)35-24(15-16-50(13,48)49)31(45)40(12)28(21(4)5)32(46)36(8)18-26(34)42/h20-22,24-25,28-29H,14-19H2,1-13H3,(H2,34,42)(H,35,44)/t22-,24-,25-,28-,29-/m0/s1
• InChIKey: CGWFMCPJDUABTN-WLBUNQKXSA-N
• XLogP: -0.44
• TPSA: 207.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.96
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide?

The IUPAC name of (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide (CID 45482940) is (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide.

What is the SMILES notation for (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide?

The canonical SMILES for (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide is CC[C@H](C)[C@@H](C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N(C)[C@H](C(=O)N(C)CC(N)=O)C(C)C)N(C)C(C)=O.

What is the InChIKey of (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide?

The InChIKey is CGWFMCPJDUABTN-WLBUNQKXSA-N. The full InChI is InChI=1S/C33H61N7O9S/c1-14-22(6)29(38(10)23(7)41)33(47)37(9)19-27(43)39(11)25(17-20(2)3)30(44)35-24(15-16-50(13,48)49)31(45)40(12)28(21(4)5)32(46)36(8)18-26(34)42/h20-22,24-25,28-29H,14-19H2,1-13H3,(H2,34,42)(H,35,44)/t22-,24-,25-,28-,29-/m0/s1.

What are the key properties of (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide?

(2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide has a molecular weight of 731.96 g/mol, XLogP of -0.44, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-N,3-dimethylpentanamide is sourced from PubChem (CID 45482940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).