cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate

C46H82N6O9 — CID 132542532

About cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate

cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 132542532) has the molecular formula C46H82N6O9 and a molecular weight of 863.19 g/mol. Its IUPAC name is cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate
• PubChem CID: 132542532
• Molecular Formula: C46H82N6O9
• Molecular Weight: 863.19 g/mol
• Exact Mass: 862.61
• IUPAC Name: cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@]2(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CCC[C@@H](C)C2)CCC[C@@H](C)C1
• InChI: InChI=1S/C46H82N6O9/c1-27(2)21-33(37(53)47-36(24-30(7)8)40(56)52-46(42(58)60-14)20-16-18-32(10)26-46)49-41(57)45(19-15-17-31(9)25-45)51-39(55)35(23-29(5)6)48-38(54)34(22-28(3)4)50-43(59)61-44(11,12)13/h27-36H,15-26H2,1-14H3,(H,47,53)(H,48,54)(H,49,57)(H,50,59)(H,51,55)(H,52,56)/t31-,32-,33+,34+,35+,36+,45-,46-/m1/s1
• InChIKey: XKXGHFNJBCQESI-DCHTZUPSSA-N
• XLogP: 5.82
• TPSA: 210.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.19
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate?

The IUPAC name of cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate (CID 132542532) is cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate.

What is the SMILES notation for cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate?

The canonical SMILES for cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate is COC(=O)[C@@]1(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@]2(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CCC[C@@H](C)C2)CCC[C@@H](C)C1.

What is the InChIKey of cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate?

The InChIKey is XKXGHFNJBCQESI-DCHTZUPSSA-N. The full InChI is InChI=1S/C46H82N6O9/c1-27(2)21-33(37(53)47-36(24-30(7)8)40(56)52-46(42(58)60-14)20-16-18-32(10)26-46)49-41(57)45(19-15-17-31(9)25-45)51-39(55)35(23-29(5)6)48-38(54)34(22-28(3)4)50-43(59)61-44(11,12)13/h27-36H,15-26H2,1-14H3,(H,47,53)(H,48,54)(H,49,57)(H,50,59)(H,51,55)(H,52,56)/t31-,32-,33+,34+,35+,36+,45-,46-/m1/s1.

What are the key properties of cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate?

cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 863.19 g/mol, XLogP of 5.82, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(1R,3R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]cyclohexanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 132542532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).