N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide

C21H30ClN3O5 — CID 54640238

IUPACN-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO
InChIInChI=1S/C21H30ClN3O5/c22-15-2-1-3-16(12-15)24-21(28)25-18-5-4-17(30-19(18)13-26)6-9-23-20(27)14-7-10-29-11-8-14/h1-3,12,14,17-19,26H,4-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19+/m0/s1
InChIKeyPBAPATWUXUNVNP-IPMKNSEASA-N
MW439.94 g/mol
LogP2.30
Rot. Bonds7

About N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide

N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide (PubChem CID 54640238) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
PubChem CID54640238
Molecular FormulaC21H30ClN3O5
Molecular Weight439.94 g/mol
Exact Mass439.19
IUPAC NameN-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO
InChIInChI=1S/C21H30ClN3O5/c22-15-2-1-3-16(12-15)24-21(28)25-18-5-4-17(30-19(18)13-26)6-9-23-20(27)14-7-10-29-11-8-14/h1-3,12,14,17-19,26H,4-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19+/m0/s1
InChIKeyPBAPATWUXUNVNP-IPMKNSEASA-N
XLogP2.30
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645284
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645760
N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
CID 54643984
N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54644635
N-[2-[(2S,5R,6R)-5-[(2-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54643772
N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54641040
N-[(2S,3R,6R)-6-[2-[(3,5-dichlorobenzoyl)amino]ethyl]-2-(hydroxymethyl)oxan-3-yl]oxane-4-carboxamide
CID 54638581
N-[2-[(2R,5S,6R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54639596
N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
CID 54644991
1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea
CID 54638549
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54645178
N-[2-[(2R,5S,6S)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643188

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
The IUPAC name of N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide (CID 54640238) is N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide.
What is the SMILES notation for N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
The canonical SMILES for N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide is O=C(Nc1cccc(Cl)c1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCOCC2)O[C@@H]1CO.
What is the InChIKey of N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
The InChIKey is PBAPATWUXUNVNP-IPMKNSEASA-N. The full InChI is InChI=1S/C21H30ClN3O5/c22-15-2-1-3-16(12-15)24-21(28)25-18-5-4-17(30-19(18)13-26)6-9-23-20(27)14-7-10-29-11-8-14/h1-3,12,14,17-19,26H,4-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18+,19+/m0/s1.
What are the key properties of N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide?
N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide has a molecular weight of 439.94 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide is sourced from PubChem (CID 54640238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).