1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate

C50H76N6O12S — CID 144728196

About 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate

1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 144728196) has the molecular formula C50H76N6O12S and a molecular weight of 985.25 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
• PubChem CID: 144728196
• Molecular Formula: C50H76N6O12S
• Molecular Weight: 985.25 g/mol
• Exact Mass: 984.52
• IUPAC Name: 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H]2Cc3ccc(O)cc3[C@H](C(=O)OC(C)CNC(=O)OC(C)(C)C)C2)cs1)C(C)C
• InChI: InChI=1S/C50H76N6O12S/c1-13-30(6)43(54-45(61)39-16-14-15-19-55(39)12)47(62)56(27-65-42(59)20-28(2)3)40(29(4)5)24-41(67-32(8)57)46-53-38(26-69-46)44(60)52-34-21-33-17-18-35(58)23-36(33)37(22-34)48(63)66-31(7)25-51-49(64)68-50(9,10)11/h17-18,23,26,28-31,34,37,39-41,43,58H,13-16,19-22,24-25,27H2,1-12H3,(H,51,64)(H,52,60)(H,54,61)/t30-,31?,34-,37+,39+,40+,41+,43-/m0/s1
• InChIKey: DVCTYKYWQUIUSC-KKRQFKHKSA-N
• XLogP: 6.54
• TPSA: 232.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.25
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate?

The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 144728196) is 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate?

The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H]2Cc3ccc(O)cc3[C@H](C(=O)OC(C)CNC(=O)OC(C)(C)C)C2)cs1)C(C)C.

What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate?

The InChIKey is DVCTYKYWQUIUSC-KKRQFKHKSA-N. The full InChI is InChI=1S/C50H76N6O12S/c1-13-30(6)43(54-45(61)39-16-14-15-19-55(39)12)47(62)56(27-65-42(59)20-28(2)3)40(29(4)5)24-41(67-32(8)57)46-53-38(26-69-46)44(60)52-34-21-33-17-18-35(58)23-36(33)37(22-34)48(63)66-31(7)25-51-49(64)68-50(9,10)11/h17-18,23,26,28-31,34,37,39-41,43,58H,13-16,19-22,24-25,27H2,1-12H3,(H,51,64)(H,52,60)(H,54,61)/t30-,31?,34-,37+,39+,40+,41+,43-/m0/s1.

What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate?

1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 985.25 g/mol, XLogP of 6.54, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl (1R,3R)-3-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-7-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 144728196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).