chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate

C31H52Cl3N5O8 — CID 139187099

About chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate

chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate (PubChem CID 139187099) has the molecular formula C31H52Cl3N5O8 and a molecular weight of 729.14 g/mol. Its IUPAC name is chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate
• PubChem CID: 139187099
• Molecular Formula: C31H52Cl3N5O8
• Molecular Weight: 729.14 g/mol
• Exact Mass: 727.29
• IUPAC Name: chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NC(=O)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C.ClC(Cl)Cl
• InChI: InChI=1S/C30H51N5O8.CHCl3/c1-16-13-14-21(27(39)32-19(4)28(40)42-8)23(15-16)35-24(36)17(2)31-26(38)20-11-9-10-12-22(20)34-25(37)18(3)33-29(41)43-30(5,6)7;2-1(3)4/h16-23H,9-15H2,1-8H3,(H,31,38)(H,32,39)(H,33,41)(H,34,37)(H,35,36);1H/t16-,17+,18+,19+,20+,21+,22-,23-;/m1./s1
• InChIKey: YOKJCHFKYINUCC-RQMCZBGQSA-N
• XLogP: 3.66
• TPSA: 181.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.14
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate?

The IUPAC name of chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate (CID 139187099) is chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate.

What is the SMILES notation for chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate?

The canonical SMILES for chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)[C@H](C)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@H](C)NC(=O)OC(C)(C)C.ClC(Cl)Cl.

What is the InChIKey of chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate?

The InChIKey is YOKJCHFKYINUCC-RQMCZBGQSA-N. The full InChI is InChI=1S/C30H51N5O8.CHCl3/c1-16-13-14-21(27(39)32-19(4)28(40)42-8)23(15-16)35-24(36)17(2)31-26(38)20-11-9-10-12-22(20)34-25(37)18(3)33-29(41)43-30(5,6)7;2-1(3)4/h16-23H,9-15H2,1-8H3,(H,31,38)(H,32,39)(H,33,41)(H,34,37)(H,35,36);1H/t16-,17+,18+,19+,20+,21+,22-,23-;/m1./s1.

What are the key properties of chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate?

chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate has a molecular weight of 729.14 g/mol, XLogP of 3.66, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for chloroform;methyl (2S)-2-[[(1S,2R,4R)-4-methyl-2-[[(2S)-2-[[(1S,2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoyl]amino]cyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 139187099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).