[(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

C34H40N2O6 — CID 5479412

IUPAC[(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCCOC1
InChIInChI=1S/C34H40N2O6/c37-30(29(19-24-12-5-2-6-13-24)35-34(40)42-27-15-9-17-41-22-27)21-26(18-23-10-3-1-4-11-23)33(39)36-32-28-16-8-7-14-25(28)20-31(32)38/h1-8,10-14,16,26-27,29-32,37-38H,9,15,17-22H2,(H,35,40)(H,36,39)/t26-,27+,29+,30+,31-,32+/m1/s1
InChIKeyWHEAOWNCXPCPCE-QWELAOBGSA-N
MW572.70 g/mol
LogP3.89
Rot. Bonds11

About [(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate

[(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479412) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is [(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479412
Molecular FormulaC34H40N2O6
Molecular Weight572.70 g/mol
Exact Mass572.29
IUPAC Name[(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCCOC1
InChIInChI=1S/C34H40N2O6/c37-30(29(19-24-12-5-2-6-13-24)35-34(40)42-27-15-9-17-41-22-27)21-26(18-23-10-3-1-4-11-23)33(39)36-32-28-16-8-7-14-25(28)20-31(32)38/h1-8,10-14,16,26-27,29-32,37-38H,9,15,17-22H2,(H,35,40)(H,36,39)/t26-,27+,29+,30+,31-,32+/m1/s1
InChIKeyWHEAOWNCXPCPCE-QWELAOBGSA-N
XLogP3.89
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of [(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479412) is [(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for [(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for [(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCCOC1.
What is the InChIKey of [(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is WHEAOWNCXPCPCE-QWELAOBGSA-N. The full InChI is InChI=1S/C34H40N2O6/c37-30(29(19-24-12-5-2-6-13-24)35-34(40)42-27-15-9-17-41-22-27)21-26(18-23-10-3-1-4-11-23)33(39)36-32-28-16-8-7-14-25(28)20-31(32)38/h1-8,10-14,16,26-27,29-32,37-38H,9,15,17-22H2,(H,35,40)(H,36,39)/t26-,27+,29+,30+,31-,32+/m1/s1.
What are the key properties of [(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
[(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 572.70 g/mol, XLogP of 3.89, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxan-3-yl] N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).