N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide

C28H36N4O3 — CID 67270241

IUPACN-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cccc(C#N)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)C)cc21
InChIInChI=1S/C28H36N4O3/c1-18(2)10-22-12-23-25(14-28(8-5-9-28)35-27(23)31-16-22)30-17-26(34)24(32-19(3)33)13-20-6-4-7-21(11-20)15-29/h4,6-7,11-12,16,18,24-26,30,34H,5,8-10,13-14,17H2,1-3H3,(H,32,33)/t24-,25-,26+/m0/s1
InChIKeyRFMPARVKGWDYHZ-KKUQBAQOSA-N
MW476.62 g/mol
LogP3.60
Rot. Bonds9

About N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide

N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (PubChem CID 67270241) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
PubChem CID67270241
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC NameN-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cccc(C#N)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)C)cc21
InChIInChI=1S/C28H36N4O3/c1-18(2)10-22-12-23-25(14-28(8-5-9-28)35-27(23)31-16-22)30-17-26(34)24(32-19(3)33)13-20-6-4-7-21(11-20)15-29/h4,6-7,11-12,16,18,24-26,30,34H,5,8-10,13-14,17H2,1-3H3,(H,32,33)/t24-,25-,26+/m0/s1
InChIKeyRFMPARVKGWDYHZ-KKUQBAQOSA-N
XLogP3.60
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67306029
N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-(3,3,3-trifluoro-1-hydroxy-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 68694480
N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 154299621
N-[(2R,3R)-1-(4-fluorophenyl)-3-hydroxy-4-[[(4S)-3'-methyl-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 91472844
N-[(2S,3S)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68704120
N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 67305556
N-[(2S,3R)-1-(4-chlorophenyl)-3-hydroxy-4-[[(4S)-6-propan-2-yloxyspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67305328
N-[(2S,3S)-1-(2,3-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68698022
N-[(2S,3S)-1-(4-chlorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclopentane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68700884
N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68697385
N-[(2S,3S)-1-(3-chloro-2-fluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68695527
(2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-oxazol-2-yl)phenyl]butan-2-yl]-2-methoxypropanamide
CID 67271033

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (CID 67270241) is N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cccc(C#N)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The InChIKey is RFMPARVKGWDYHZ-KKUQBAQOSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-18(2)10-22-12-23-25(14-28(8-5-9-28)35-27(23)31-16-22)30-17-26(34)24(32-19(3)33)13-20-6-4-7-21(11-20)15-29/h4,6-7,11-12,16,18,24-26,30,34H,5,8-10,13-14,17H2,1-3H3,(H,32,33)/t24-,25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 476.62 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3-cyanophenyl)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 67270241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).