[(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane

C50H74N10O8 — CID 160532891

About [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane

[(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane (PubChem CID 160532891) has the molecular formula C50H74N10O8 and a molecular weight of 943.20 g/mol. Its IUPAC name is [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane.

Molecular Properties

• Compound Name: [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane
• PubChem CID: 160532891
• Molecular Formula: C50H74N10O8
• Molecular Weight: 943.20 g/mol
• Exact Mass: 942.57
• IUPAC Name: [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane
• SMILES: C.CCCC(NC(=O)[C@@H]1CC(OC(=O)N2CCc3ccccc3C2)CN1C(=O)C(NC(=O)[C@@H](NC(=O)CCCCc1nnnn1C(C)(C)c1ccccc1)C(C)C)C(C)C)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C49H70N10O8.CH4/c1-8-16-37(43(61)46(64)50-35-23-24-35)51-44(62)38-27-36(67-48(66)57-26-25-32-17-12-13-18-33(32)28-57)29-58(38)47(65)42(31(4)5)53-45(63)41(30(2)3)52-40(60)22-15-14-21-39-54-55-56-59(39)49(6,7)34-19-10-9-11-20-34;/h9-13,17-20,30-31,35-38,41-43,61H,8,14-16,21-29H2,1-7H3,(H,50,64)(H,51,62)(H,52,60)(H,53,63);1H4/t36?,37?,38-,41-,42?,43?;/m0./s1
• InChIKey: QVTYPOFUDUVQAD-PBCDZRDXSA-N
• XLogP: 4.18
• TPSA: 230.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.20
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

The IUPAC name of [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane (CID 160532891) is [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane.

What is the SMILES notation for [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

The canonical SMILES for [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane is C.CCCC(NC(=O)[C@@H]1CC(OC(=O)N2CCc3ccccc3C2)CN1C(=O)C(NC(=O)[C@@H](NC(=O)CCCCc1nnnn1C(C)(C)c1ccccc1)C(C)C)C(C)C)C(O)C(=O)NC1CC1.

What is the InChIKey of [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

The InChIKey is QVTYPOFUDUVQAD-PBCDZRDXSA-N. The full InChI is InChI=1S/C49H70N10O8.CH4/c1-8-16-37(43(61)46(64)50-35-23-24-35)51-44(62)38-27-36(67-48(66)57-26-25-32-17-12-13-18-33(32)28-57)29-58(38)47(65)42(31(4)5)53-45(63)41(30(2)3)52-40(60)22-15-14-21-39-54-55-56-59(39)49(6,7)34-19-10-9-11-20-34;/h9-13,17-20,30-31,35-38,41-43,61H,8,14-16,21-29H2,1-7H3,(H,50,64)(H,51,62)(H,52,60)(H,53,63);1H4/t36?,37?,38-,41-,42?,43?;/m0./s1.

What are the key properties of [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane?

[(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane has a molecular weight of 943.20 g/mol, XLogP of 4.18, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;methane is sourced from PubChem (CID 160532891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).