tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate

C30H53N5O9 — CID 129288198

About tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate

tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 129288198) has the molecular formula C30H53N5O9 and a molecular weight of 627.78 g/mol. Its IUPAC name is tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 129288198
• Molecular Formula: C30H53N5O9
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.38
• IUPAC Name: tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1C[C@@H](NC(=O)C2(O)CCN(C(=O)OC(C)(C)C)C2)C[C@@H](O)[C@@H]1O[C@@H]1CCC=C(CNCCCN)O1
• InChI: InChI=1S/C30H53N5O9/c1-28(2,3)43-26(38)34-21-15-19(33-25(37)30(40)11-14-35(18-30)27(39)44-29(4,5)6)16-22(36)24(21)42-23-10-7-9-20(41-23)17-32-13-8-12-31/h9,19,21-24,32,36,40H,7-8,10-18,31H2,1-6H3,(H,33,37)(H,34,38)/t19-,21+,22-,23-,24-,30?/m1/s1
• InChIKey: PMQJNFCCRQDJLY-WZPORGITSA-N
• XLogP: 1.24
• TPSA: 193.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate (CID 129288198) is tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](NC(=O)C2(O)CCN(C(=O)OC(C)(C)C)C2)C[C@@H](O)[C@@H]1O[C@@H]1CCC=C(CNCCCN)O1.

What is the InChIKey of tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate?

The InChIKey is PMQJNFCCRQDJLY-WZPORGITSA-N. The full InChI is InChI=1S/C30H53N5O9/c1-28(2,3)43-26(38)34-21-15-19(33-25(37)30(40)11-14-35(18-30)27(39)44-29(4,5)6)16-22(36)24(21)42-23-10-7-9-20(41-23)17-32-13-8-12-31/h9,19,21-24,32,36,40H,7-8,10-18,31H2,1-6H3,(H,33,37)(H,34,38)/t19-,21+,22-,23-,24-,30?/m1/s1.

What are the key properties of tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate?

tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 627.78 g/mol, XLogP of 1.24, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(1R,3R,4R,5S)-4-[[(2S)-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 129288198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).