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

C30H55N7O7S — CID 44606651

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

(2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N,3-dimethylpentanamide (PubChem CID 44606651) has the molecular formula C30H55N7O7S and a molecular weight of 657.88 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N,3-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N,3-dimethylpentanamide
• PubChem CID: 44606651
• Molecular Formula: C30H55N7O7S
• Molecular Weight: 657.88 g/mol
• Exact Mass: 657.39
• IUPAC Name: (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N,3-dimethylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N(C)CC(N)=O)C(C)C
• InChI: InChI=1S/C30H55N7O7S/c1-11-19(6)26(32-20(7)38)30(44)37(9)16-24(40)33-22(14-17(2)3)28(42)34-21(12-13-45-10)27(41)35-25(18(4)5)29(43)36(8)15-23(31)39/h17-19,21-22,25-26H,11-16H2,1-10H3,(H2,31,39)(H,32,38)(H,33,40)(H,34,42)(H,35,41)/t19-,21-,22-,25-,26-/m0/s1
• InChIKey: XRCAXFGRZUYCNO-NXWSQLBQSA-N
• XLogP: -0.15
• TPSA: 200.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.88
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N,3-dimethylpentanamide (CID 44606651) is (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N,3-dimethylpentanamide.

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

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

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

The InChIKey is XRCAXFGRZUYCNO-NXWSQLBQSA-N. The full InChI is InChI=1S/C30H55N7O7S/c1-11-19(6)26(32-20(7)38)30(44)37(9)16-24(40)33-22(14-17(2)3)28(42)34-21(12-13-45-10)27(41)35-25(18(4)5)29(43)36(8)15-23(31)39/h17-19,21-22,25-26H,11-16H2,1-10H3,(H2,31,39)(H,32,38)(H,33,40)(H,34,42)(H,35,41)/t19-,21-,22-,25-,26-/m0/s1.

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

(2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N,3-dimethylpentanamide has a molecular weight of 657.88 g/mol, XLogP of -0.15, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-acetamido-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N,3-dimethylpentanamide is sourced from PubChem (CID 44606651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).