(1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol

C23H31NO3 — CID 135033607

IUPAC(1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CC[C@@H](O)[C@H](O)C[C@@H]1CO
InChIInChI=1S/C23H31NO3/c1-17(19-10-6-3-7-11-19)24(15-18-8-4-2-5-9-18)21-12-13-22(26)23(27)14-20(21)16-25/h2-11,17,20-23,25-27H,12-16H2,1H3/t17-,20+,21-,22+,23+/m0/s1
InChIKeyNLXISDUAYINCNR-LQLJJDJVSA-N
MW369.50 g/mol
LogP3.13
Rot. Bonds6

About (1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol

(1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol (PubChem CID 135033607) has the molecular formula C23H31NO3 and a molecular weight of 369.50 g/mol. Its IUPAC name is (1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol
PubChem CID135033607
Molecular FormulaC23H31NO3
Molecular Weight369.50 g/mol
Exact Mass369.23
IUPAC Name(1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CC[C@@H](O)[C@H](O)C[C@@H]1CO
InChIInChI=1S/C23H31NO3/c1-17(19-10-6-3-7-11-19)24(15-18-8-4-2-5-9-18)21-12-13-22(26)23(27)14-20(21)16-25/h2-11,17,20-23,25-27H,12-16H2,1H3/t17-,20+,21-,22+,23+/m0/s1
InChIKeyNLXISDUAYINCNR-LQLJJDJVSA-N
XLogP3.13
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol?
The IUPAC name of (1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol (CID 135033607) is (1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol.
What is the SMILES notation for (1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol?
The canonical SMILES for (1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1CC[C@@H](O)[C@H](O)C[C@@H]1CO.
What is the InChIKey of (1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol?
The InChIKey is NLXISDUAYINCNR-LQLJJDJVSA-N. The full InChI is InChI=1S/C23H31NO3/c1-17(19-10-6-3-7-11-19)24(15-18-8-4-2-5-9-18)21-12-13-22(26)23(27)14-20(21)16-25/h2-11,17,20-23,25-27H,12-16H2,1H3/t17-,20+,21-,22+,23+/m0/s1.
What are the key properties of (1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol?
(1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol has a molecular weight of 369.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-5-[benzyl-[(1S)-1-phenylethyl]amino]-4-(hydroxymethyl)cycloheptane-1,2-diol is sourced from PubChem (CID 135033607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).