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

C31H57N7O7S — CID 44606652

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

(2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide (PubChem CID 44606652) has the molecular formula C31H57N7O7S and a molecular weight of 671.91 g/mol. Its IUPAC name is (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide
• PubChem CID: 44606652
• Molecular Formula: C31H57N7O7S
• Molecular Weight: 671.91 g/mol
• Exact Mass: 671.40
• IUPAC Name: (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N(C)[C@H](C(=O)NCC(N)=O)C(C)C)N(C)C(C)=O
• InChI: InChI=1S/C31H57N7O7S/c1-12-20(6)27(36(8)21(7)39)30(44)34-17-25(41)37(9)23(15-18(2)3)28(42)35-22(13-14-46-11)31(45)38(10)26(19(4)5)29(43)33-16-24(32)40/h18-20,22-23,26-27H,12-17H2,1-11H3,(H2,32,40)(H,33,43)(H,34,44)(H,35,42)/t20-,22-,23-,26-,27-/m0/s1
• InChIKey: IJPVZZGYUGQONC-RMRWLJQJSA-N
• XLogP: 0.19
• TPSA: 191.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.91
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide (CID 44606652) is (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide.

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

The canonical SMILES for (2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide is CC[C@H](C)[C@@H](C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N(C)[C@H](C(=O)NCC(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)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide?

The InChIKey is IJPVZZGYUGQONC-RMRWLJQJSA-N. The full InChI is InChI=1S/C31H57N7O7S/c1-12-20(6)27(36(8)21(7)39)30(44)34-17-25(41)37(9)23(15-18(2)3)28(42)35-22(13-14-46-11)31(45)38(10)26(19(4)5)29(43)33-16-24(32)40/h18-20,22-23,26-27H,12-17H2,1-11H3,(H2,32,40)(H,33,43)(H,34,44)(H,35,42)/t20-,22-,23-,26-,27-/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)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide?

(2S,3S)-2-[acetyl(methyl)amino]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide has a molecular weight of 671.91 g/mol, XLogP of 0.19, 20 rotatable bonds, 4 hydrogen bond donors, and 8 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)amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-2-oxoethyl]-3-methylpentanamide is sourced from PubChem (CID 44606652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).