dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate

C51H78Cl2N8O11 — CID 139117093

About dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate

dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate (PubChem CID 139117093) has the molecular formula C51H78Cl2N8O11 and a molecular weight of 1050.14 g/mol. Its IUPAC name is dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate
• PubChem CID: 139117093
• Molecular Formula: C51H78Cl2N8O11
• Molecular Weight: 1050.14 g/mol
• Exact Mass: 1048.52
• IUPAC Name: dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)OCc1ccccc1.ClCCl
• InChI: InChI=1S/C50H76N8O11.CH2Cl2/c1-28(39(59)53-35-23-14-20-32(35)42(62)58-50(8,9)46(66)56-38-26-16-22-34(38)44(64)68-27-30-17-11-10-12-18-30)51-41(61)31-19-13-25-37(31)55-45(65)49(6,7)57-43(63)33-21-15-24-36(33)54-40(60)29(2)52-47(67)69-48(3,4)5;2-1-3/h10-12,17-18,28-29,31-38H,13-16,19-27H2,1-9H3,(H,51,61)(H,52,67)(H,53,59)(H,54,60)(H,55,65)(H,56,66)(H,57,63)(H,58,62);1H2/t28-,29-,31-,32-,33-,34-,35-,36-,37-,38-;/m0./s1
• InChIKey: LLLSIMWTFOPGBH-AFIRPFOWSA-N
• XLogP: 4.50
• TPSA: 268.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.14
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate?

The IUPAC name of dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate (CID 139117093) is dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate.

What is the SMILES notation for dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate?

The canonical SMILES for dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H]1CCC[C@@H]1C(=O)NC(C)(C)C(=O)N[C@H]1CCC[C@@H]1C(=O)OCc1ccccc1.ClCCl.

What is the InChIKey of dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate?

The InChIKey is LLLSIMWTFOPGBH-AFIRPFOWSA-N. The full InChI is InChI=1S/C50H76N8O11.CH2Cl2/c1-28(39(59)53-35-23-14-20-32(35)42(62)58-50(8,9)46(66)56-38-26-16-22-34(38)44(64)68-27-30-17-11-10-12-18-30)51-41(61)31-19-13-25-37(31)55-45(65)49(6,7)57-43(63)33-21-15-24-36(33)54-40(60)29(2)52-47(67)69-48(3,4)5;2-1-3/h10-12,17-18,28-29,31-38H,13-16,19-27H2,1-9H3,(H,51,61)(H,52,67)(H,53,59)(H,54,60)(H,55,65)(H,56,66)(H,57,63)(H,58,62);1H2/t28-,29-,31-,32-,33-,34-,35-,36-,37-,38-;/m0./s1.

What are the key properties of dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate?

dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate has a molecular weight of 1050.14 g/mol, XLogP of 4.50, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;trans-benzyl (1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[[(1S,2S)-2-[[2-methyl-2-[[(1S,2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentanecarbonyl]amino]propanoyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 139117093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).