(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

C39H62F3N7O17 — CID 139291246

About (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid

(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 139291246) has the molecular formula C39H62F3N7O17 and a molecular weight of 957.95 g/mol. Its IUPAC name is (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 139291246
• Molecular Formula: C39H62F3N7O17
• Molecular Weight: 957.95 g/mol
• Exact Mass: 957.42
• IUPAC Name: (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H61N7O15.C2HF3O2/c1-10-18(7)29(38-20(9)45)35(56)39-21(12-13-24(46)47)31(52)42-27(16(3)4)34(55)40-23(15-26(50)51)33(54)44-30(19(8)11-2)36(57)41-22(14-25(48)49)32(53)43-28(17(5)6)37(58)59;3-2(4,5)1(6)7/h16-19,21-23,27-30H,10-15H2,1-9H3,(H,38,45)(H,39,56)(H,40,55)(H,41,57)(H,42,52)(H,43,53)(H,44,54)(H,46,47)(H,48,49)(H,50,51)(H,58,59);(H,6,7)/t18-,19-,21-,22-,23-,27-,28-,29-,30-;/m0./s1
• InChIKey: WCSSIUOIICRKSB-LEJACVSKSA-N
• XLogP: -0.66
• TPSA: 390.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.95
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 139291246) is (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WCSSIUOIICRKSB-LEJACVSKSA-N. The full InChI is InChI=1S/C37H61N7O15.C2HF3O2/c1-10-18(7)29(38-20(9)45)35(56)39-21(12-13-24(46)47)31(52)42-27(16(3)4)34(55)40-23(15-26(50)51)33(54)44-30(19(8)11-2)36(57)41-22(14-25(48)49)32(53)43-28(17(5)6)37(58)59;3-2(4,5)1(6)7/h16-19,21-23,27-30H,10-15H2,1-9H3,(H,38,45)(H,39,56)(H,40,55)(H,41,57)(H,42,52)(H,43,53)(H,44,54)(H,46,47)(H,48,49)(H,50,51)(H,58,59);(H,6,7)/t18-,19-,21-,22-,23-,27-,28-,29-,30-;/m0./s1.

What are the key properties of (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid?

(4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 957.95 g/mol, XLogP of -0.66, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139291246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).