N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide

C26H31F2N3O4 — CID 68698873

IUPACN-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CC1(CCC1)O2
InChIInChI=1S/C26H31F2N3O4/c1-15(32)30-20-4-5-25-21(12-20)23(13-26(35-25)6-3-7-26)29-14-24(34)22(31-16(2)33)10-17-8-18(27)11-19(28)9-17/h4-5,8-9,11-12,22-24,29,34H,3,6-7,10,13-14H2,1-2H3,(H,30,32)(H,31,33)/t22-,23-,24+/m0/s1
InChIKeyHQOAUESNWDRKPT-KMDXXIMOSA-N
MW487.55 g/mol
LogP3.37
Rot. Bonds8

About N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide

N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide (PubChem CID 68698873) has the molecular formula C26H31F2N3O4 and a molecular weight of 487.55 g/mol. Its IUPAC name is N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide
PubChem CID68698873
Molecular FormulaC26H31F2N3O4
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC NameN-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CC1(CCC1)O2
InChIInChI=1S/C26H31F2N3O4/c1-15(32)30-20-4-5-25-21(12-20)23(13-26(35-25)6-3-7-26)29-14-24(34)22(31-16(2)33)10-17-8-18(27)11-19(28)9-17/h4-5,8-9,11-12,22-24,29,34H,3,6-7,10,13-14H2,1-2H3,(H,30,32)(H,31,33)/t22-,23-,24+/m0/s1
InChIKeyHQOAUESNWDRKPT-KMDXXIMOSA-N
XLogP3.37
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide?
The IUPAC name of N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide (CID 68698873) is N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide.
What is the SMILES notation for N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide?
The canonical SMILES for N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide is CC(=O)Nc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CC1(CCC1)O2.
What is the InChIKey of N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide?
The InChIKey is HQOAUESNWDRKPT-KMDXXIMOSA-N. The full InChI is InChI=1S/C26H31F2N3O4/c1-15(32)30-20-4-5-25-21(12-20)23(13-26(35-25)6-3-7-26)29-14-24(34)22(31-16(2)33)10-17-8-18(27)11-19(28)9-17/h4-5,8-9,11-12,22-24,29,34H,3,6-7,10,13-14H2,1-2H3,(H,30,32)(H,31,33)/t22-,23-,24+/m0/s1.
What are the key properties of N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide?
N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide has a molecular weight of 487.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]acetamide is sourced from PubChem (CID 68698873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).