N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide

C29H34N2O4 — CID 90254774

IUPACN-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide
SMILESCCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccoc1)CC1(CCC1)O2
InChIInChI=1S/C29H34N2O4/c1-2-20-9-10-27-23(15-20)25(17-29(35-27)12-6-13-29)30-18-26(32)24(16-21-7-4-3-5-8-21)31-28(33)22-11-14-34-19-22/h3-5,7-11,14-15,19,24-26,30,32H,2,6,12-13,16-18H2,1H3,(H,31,33)/t24-,25?,26-/m0/s1
InChIKeyIQVPIZQQLPJIGK-ZURQMKNRSA-N
MW474.60 g/mol
LogP4.58
Rot. Bonds9

About N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide

N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide (PubChem CID 90254774) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide
PubChem CID90254774
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC NameN-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide
SMILESCCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccoc1)CC1(CCC1)O2
InChIInChI=1S/C29H34N2O4/c1-2-20-9-10-27-23(15-20)25(17-29(35-27)12-6-13-29)30-18-26(32)24(16-21-7-4-3-5-8-21)31-28(33)22-11-14-34-19-22/h3-5,7-11,14-15,19,24-26,30,32H,2,6,12-13,16-18H2,1H3,(H,31,33)/t24-,25?,26-/m0/s1
InChIKeyIQVPIZQQLPJIGK-ZURQMKNRSA-N
XLogP4.58
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]propanamide
CID 16747233
N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1,2-oxazole-5-carboxamide
CID 90254860
N-[(2S,3R)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 90254746
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 58268510
4-chloro-N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-oxo-1-phenylpyridazine-3-carboxamide
CID 58940858
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-(2,2,2-trifluoroethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67304855
2-cyclopentyl-N-[(2S,3S)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-6-(1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 90254805
N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 68698075
N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 67305637
(2R,3S)-3-amino-1-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-4-phenylbutan-2-ol
CID 59468644
4-benzoyl-N-[(2S,3R)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]-7-fluoro-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 16743078
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(4S)-6-pyrrolidin-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 154298823

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide?
The IUPAC name of N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide (CID 90254774) is N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide.
What is the SMILES notation for N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide?
The canonical SMILES for N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide is CCc1ccc2c(c1)C(NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccoc1)CC1(CCC1)O2.
What is the InChIKey of N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide?
The InChIKey is IQVPIZQQLPJIGK-ZURQMKNRSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-2-20-9-10-27-23(15-20)25(17-29(35-27)12-6-13-29)30-18-26(32)24(16-21-7-4-3-5-8-21)31-28(33)22-11-14-34-19-22/h3-5,7-11,14-15,19,24-26,30,32H,2,6,12-13,16-18H2,1H3,(H,31,33)/t24-,25?,26-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide?
N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide has a molecular weight of 474.60 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide is sourced from PubChem (CID 90254774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).