tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate

C35H51N2O10P — CID 70059609

About tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate (PubChem CID 70059609) has the molecular formula C35H51N2O10P and a molecular weight of 690.77 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate
• PubChem CID: 70059609
• Molecular Formula: C35H51N2O10P
• Molecular Weight: 690.77 g/mol
• Exact Mass: 690.33
• IUPAC Name: tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](Cc1ccc(OCCOP(=O)(O)O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C35H51N2O10P/c1-35(2,3)47-34(41)36-29(20-23-9-5-4-6-10-23)30(38)22-26(33(40)37-32-28-12-8-7-11-25(28)21-31(32)39)19-24-13-15-27(16-14-24)45-17-18-46-48(42,43)44/h7-8,11-16,23,26,29-32,38-39H,4-6,9-10,17-22H2,1-3H3,(H,36,41)(H,37,40)(H2,42,43,44)/t26-,29+,30+,31-,32+/m1/s1
• InChIKey: XFONFXMQCZKBSN-KHQGQIEXSA-N
• XLogP: 4.72
• TPSA: 183.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.77
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate (CID 70059609) is tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](Cc1ccc(OCCOP(=O)(O)O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate?

The InChIKey is XFONFXMQCZKBSN-KHQGQIEXSA-N. The full InChI is InChI=1S/C35H51N2O10P/c1-35(2,3)47-34(41)36-29(20-23-9-5-4-6-10-23)30(38)22-26(33(40)37-32-28-12-8-7-11-25(28)21-31(32)39)19-24-13-15-27(16-14-24)45-17-18-46-48(42,43)44/h7-8,11-16,23,26,29-32,38-39H,4-6,9-10,17-22H2,1-3H3,(H,36,41)(H,37,40)(H2,42,43,44)/t26-,29+,30+,31-,32+/m1/s1.

What are the key properties of tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate?

tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate has a molecular weight of 690.77 g/mol, XLogP of 4.72, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate is sourced from PubChem (CID 70059609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).