benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate

C22H26N2O7 — CID 14015725

IUPACbenzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESO=C(N[C@H]1C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)C(O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C22H26N2O7/c25-18-16(23-21(28)30-12-14-7-3-1-4-8-14)11-17(19(26)20(18)27)24-22(29)31-13-15-9-5-2-6-10-15/h1-10,16-20,25-27H,11-13H2,(H,23,28)(H,24,29)/t16-,17+,18+,19-,20?
InChIKeyGIOOUAKNEMYNSA-SYBFEITBSA-N
MW430.46 g/mol
LogP1.06
Rot. Bonds6

About benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate

benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate (PubChem CID 14015725) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
PubChem CID14015725
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC Namebenzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESO=C(N[C@H]1C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)C(O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C22H26N2O7/c25-18-16(23-21(28)30-12-14-7-3-1-4-8-14)11-17(19(26)20(18)27)24-22(29)31-13-15-9-5-2-6-10-15/h1-10,16-20,25-27H,11-13H2,(H,23,28)(H,24,29)/t16-,17+,18+,19-,20?
InChIKeyGIOOUAKNEMYNSA-SYBFEITBSA-N
XLogP1.06
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate (CID 14015725) is benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate is O=C(N[C@H]1C[C@@H](NC(=O)OCc2ccccc2)[C@H](O)C(O)[C@@H]1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
The InChIKey is GIOOUAKNEMYNSA-SYBFEITBSA-N. The full InChI is InChI=1S/C22H26N2O7/c25-18-16(23-21(28)30-12-14-7-3-1-4-8-14)11-17(19(26)20(18)27)24-22(29)31-13-15-9-5-2-6-10-15/h1-10,16-20,25-27H,11-13H2,(H,23,28)(H,24,29)/t16-,17+,18+,19-,20?.
What are the key properties of benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate?
benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate has a molecular weight of 430.46 g/mol, XLogP of 1.06, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S,4R,5S)-2,3,4-trihydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]carbamate is sourced from PubChem (CID 14015725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).