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

C25H33N3O3 — CID 71457116

IUPACN-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCCc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC1(CCC1)O2
InChIInChI=1S/C25H33N3O3/c1-3-18-12-20-22(14-25(10-7-11-25)31-24(20)27-15-18)26-16-23(30)21(28-17(2)29)13-19-8-5-4-6-9-19/h4-6,8-9,12,15,21-23,26,30H,3,7,10-11,13-14,16H2,1-2H3,(H,28,29)/t21-,22-,23+/m0/s1
InChIKeyMVNAHFXMFHZPRR-RJGXRXQPSA-N
MW423.56 g/mol
LogP3.09
Rot. Bonds8

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

N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 71457116) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID71457116
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCCc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC1(CCC1)O2
InChIInChI=1S/C25H33N3O3/c1-3-18-12-20-22(14-25(10-7-11-25)31-24(20)27-15-18)26-16-23(30)21(28-17(2)29)13-19-8-5-4-6-9-19/h4-6,8-9,12,15,21-23,26,30H,3,7,10-11,13-14,16H2,1-2H3,(H,28,29)/t21-,22-,23+/m0/s1
InChIKeyMVNAHFXMFHZPRR-RJGXRXQPSA-N
XLogP3.09
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 71457116) is N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CCc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(C)=O)CC1(CCC1)O2.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is MVNAHFXMFHZPRR-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-3-18-12-20-22(14-25(10-7-11-25)31-24(20)27-15-18)26-16-23(30)21(28-17(2)29)13-19-8-5-4-6-9-19/h4-6,8-9,12,15,21-23,26,30H,3,7,10-11,13-14,16H2,1-2H3,(H,28,29)/t21-,22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 423.56 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 71457116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).