tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate

C29H38N2O5 — CID 10368491

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate
SMILESC=CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C29H38N2O5/c1-5-11-21(27(34)31-26-22-15-10-9-14-20(22)17-25(26)33)18-24(32)23(16-19-12-7-6-8-13-19)30-28(35)36-29(2,3)4/h5-10,12-15,21,23-26,32-33H,1,11,16-18H2,2-4H3,(H,30,35)(H,31,34)/t21-,23+,24+,25-,26+/m1/s1
InChIKeyGRVFBUGOGFXMHS-RGFLIBBCSA-N
MW494.63 g/mol
LogP3.84
Rot. Bonds10

About tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate (PubChem CID 10368491) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate
PubChem CID10368491
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate
SMILESC=CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C29H38N2O5/c1-5-11-21(27(34)31-26-22-15-10-9-14-20(22)17-25(26)33)18-24(32)23(16-19-12-7-6-8-13-19)30-28(35)36-29(2,3)4/h5-10,12-15,21,23-26,32-33H,1,11,16-18H2,2-4H3,(H,30,35)(H,31,34)/t21-,23+,24+,25-,26+/m1/s1
InChIKeyGRVFBUGOGFXMHS-RGFLIBBCSA-N
XLogP3.84
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate (CID 10368491) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate is C=CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate?
The InChIKey is GRVFBUGOGFXMHS-RGFLIBBCSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-5-11-21(27(34)31-26-22-15-10-9-14-20(22)17-25(26)33)18-24(32)23(16-19-12-7-6-8-13-19)30-28(35)36-29(2,3)4/h5-10,12-15,21,23-26,32-33H,1,11,16-18H2,2-4H3,(H,30,35)(H,31,34)/t21-,23+,24+,25-,26+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate has a molecular weight of 494.63 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1-phenyloct-7-en-2-yl]carbamate is sourced from PubChem (CID 10368491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).