N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide

C21H30ClN3O4 — CID 54645760

IUPACN-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
SMILESO=C(Nc1cccc(Cl)c1)N[C@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@@H]1CO
InChIInChI=1S/C21H30ClN3O4/c22-15-6-3-7-16(12-15)24-21(28)25-18-9-8-17(29-19(18)13-26)10-11-23-20(27)14-4-1-2-5-14/h3,6-7,12,14,17-19,26H,1-2,4-5,8-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18-,19+/m0/s1
InChIKeyWEIOFAXRZWZSSO-GBESFXJTSA-N
MW423.94 g/mol
LogP3.07
Rot. Bonds7

About N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide

N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide (PubChem CID 54645760) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
PubChem CID54645760
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC NameN-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
SMILESO=C(Nc1cccc(Cl)c1)N[C@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@@H]1CO
InChIInChI=1S/C21H30ClN3O4/c22-15-6-3-7-16(12-15)24-21(28)25-18-9-8-17(29-19(18)13-26)10-11-23-20(27)14-4-1-2-5-14/h3,6-7,12,14,17-19,26H,1-2,4-5,8-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18-,19+/m0/s1
InChIKeyWEIOFAXRZWZSSO-GBESFXJTSA-N
XLogP3.07
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2S,5R,6R)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
CID 54643984
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645284
N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54640238
N-[2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclohexanecarboxamide
CID 54644991
N-[(2S,3S,6R)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclobutanecarboxamide
CID 54645178
N-[(2S,3R,6S)-6-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
CID 54644789
N-[2-[(2S,5S,6R)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54644635
1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea
CID 54638549
N-[(2R,3R,6R)-6-[2-(cyclopentanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54645634
3,5-dichloro-N-[2-[(2S,5R,6R)-5-(cyclopentanecarbonylamino)-6-(hydroxymethyl)oxan-2-yl]ethyl]benzamide
CID 54645614
N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-(propan-2-ylcarbamoylamino)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645512
N-[(2S,3S,6R)-6-[2-(cyclohexanecarbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyridine-4-carboxamide
CID 54643277

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide?
The IUPAC name of N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide (CID 54645760) is N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide?
The canonical SMILES for N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide is O=C(Nc1cccc(Cl)c1)N[C@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@@H]1CO.
What is the InChIKey of N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide?
The InChIKey is WEIOFAXRZWZSSO-GBESFXJTSA-N. The full InChI is InChI=1S/C21H30ClN3O4/c22-15-6-3-7-16(12-15)24-21(28)25-18-9-8-17(29-19(18)13-26)10-11-23-20(27)14-4-1-2-5-14/h3,6-7,12,14,17-19,26H,1-2,4-5,8-11,13H2,(H,23,27)(H2,24,25,28)/t17-,18-,19+/m0/s1.
What are the key properties of N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide?
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide has a molecular weight of 423.94 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide is sourced from PubChem (CID 54645760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).