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

C27H37N3O3 — CID 68691806

IUPACN-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)C)cc21
InChIInChI=1S/C27H37N3O3/c1-18(2)12-21-13-22-24(15-27(10-7-11-27)33-26(22)29-16-21)28-17-25(32)23(30-19(3)31)14-20-8-5-4-6-9-20/h4-6,8-9,13,16,18,23-25,28,32H,7,10-12,14-15,17H2,1-3H3,(H,30,31)/t23-,24-,25+/m0/s1
InChIKeyVTQUDYRMABZDOU-CCDWMCETSA-N
MW451.61 g/mol
LogP3.72
Rot. Bonds9

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

N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide (PubChem CID 68691806) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide
PubChem CID68691806
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)C)cc21
InChIInChI=1S/C27H37N3O3/c1-18(2)12-21-13-22-24(15-27(10-7-11-27)33-26(22)29-16-21)28-17-25(32)23(30-19(3)31)14-20-8-5-4-6-9-20/h4-6,8-9,13,16,18,23-25,28,32H,7,10-12,14-15,17H2,1-3H3,(H,30,31)/t23-,24-,25+/m0/s1
InChIKeyVTQUDYRMABZDOU-CCDWMCETSA-N
XLogP3.72
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide (CID 68691806) is N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide?
The InChIKey is VTQUDYRMABZDOU-CCDWMCETSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-18(2)12-21-13-22-24(15-27(10-7-11-27)33-26(22)29-16-21)28-17-25(32)23(30-19(3)31)14-20-8-5-4-6-9-20/h4-6,8-9,13,16,18,23-25,28,32H,7,10-12,14-15,17H2,1-3H3,(H,30,31)/t23-,24-,25+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide?
N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide has a molecular weight of 451.61 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[[(4S)-6-(2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 68691806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).