5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C38H64N6O9S — CID 143138599

About 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 143138599) has the molecular formula C38H64N6O9S and a molecular weight of 781.03 g/mol. Its IUPAC name is 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 143138599
• Molecular Formula: C38H64N6O9S
• Molecular Weight: 781.03 g/mol
• Exact Mass: 780.45
• IUPAC Name: 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)NC(CN[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)C(C)C)CC(C)C
• InChI: InChI=1S/C38H64N6O9S/c1-10-13-30(42-38(51)34(25(7)11-2)43-31(45)14-12-15-32(46)47)36(49)41-28(20-23(3)4)22-39-26(8)35(48)44-33(24(5)6)37(50)40-21-27-16-18-29(19-17-27)54(9,52)53/h16-19,23-26,28,30,33-34,39H,10-15,20-22H2,1-9H3,(H,40,50)(H,41,49)(H,42,51)(H,43,45)(H,44,48)(H,46,47)/t25-,26-,28?,30-,33-,34-/m0/s1
• InChIKey: XUPSJKGYSJIGSS-LWWVZDKXSA-N
• XLogP: 2.43
• TPSA: 228.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.03
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 143138599) is 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)[C@@H](C)CC)C(=O)NC(CN[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)C(C)C)CC(C)C.

What is the InChIKey of 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is XUPSJKGYSJIGSS-LWWVZDKXSA-N. The full InChI is InChI=1S/C38H64N6O9S/c1-10-13-30(42-38(51)34(25(7)11-2)43-31(45)14-12-15-32(46)47)36(49)41-28(20-23(3)4)22-39-26(8)35(48)44-33(24(5)6)37(50)40-21-27-16-18-29(19-17-27)54(9,52)53/h16-19,23-26,28,30,33-34,39H,10-15,20-22H2,1-9H3,(H,40,50)(H,41,49)(H,42,51)(H,43,45)(H,44,48)(H,46,47)/t25-,26-,28?,30-,33-,34-/m0/s1.

What are the key properties of 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 781.03 g/mol, XLogP of 2.43, 25 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,3S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-[(4-methylsulfonylphenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 143138599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).