(2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide

C20H30N2O4 — CID 44585250

IUPAC(2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1O[C@H](CNC2CCCCCC2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H30N2O4/c23-17-16(13-21-15-10-6-1-2-7-11-15)26-19(18(17)24)20(25)22-12-14-8-4-3-5-9-14/h3-5,8-9,15-19,21,23-24H,1-2,6-7,10-13H2,(H,22,25)/t16-,17-,18+,19+/m1/s1
InChIKeyMACGCVIKKVVOIB-YRXWBPOGSA-N
MW362.47 g/mol
LogP1.10
Rot. Bonds6

About (2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 44585250) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID44585250
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name(2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1O[C@H](CNC2CCCCCC2)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H30N2O4/c23-17-16(13-21-15-10-6-1-2-7-11-15)26-19(18(17)24)20(25)22-12-14-8-4-3-5-9-14/h3-5,8-9,15-19,21,23-24H,1-2,6-7,10-13H2,(H,22,25)/t16-,17-,18+,19+/m1/s1
InChIKeyMACGCVIKKVVOIB-YRXWBPOGSA-N
XLogP1.10
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide (CID 44585250) is (2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide is O=C(NCc1ccccc1)[C@H]1O[C@H](CNC2CCCCCC2)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is MACGCVIKKVVOIB-YRXWBPOGSA-N. The full InChI is InChI=1S/C20H30N2O4/c23-17-16(13-21-15-10-6-1-2-7-11-15)26-19(18(17)24)20(25)22-12-14-8-4-3-5-9-14/h3-5,8-9,15-19,21,23-24H,1-2,6-7,10-13H2,(H,22,25)/t16-,17-,18+,19+/m1/s1.
What are the key properties of (2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 362.47 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-N-benzyl-5-[(cycloheptylamino)methyl]-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 44585250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).