2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C33H46N2O4 — CID 154331057

IUPAC2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(C)(C)Cc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COCC1CC1)CC1(CCC1)O2
InChIInChI=1S/C33H46N2O4/c1-32(2,3)18-25-12-13-30-26(16-25)28(19-33(39-30)14-7-15-33)34-20-29(36)27(17-23-8-5-4-6-9-23)35-31(37)22-38-21-24-10-11-24/h4-6,8-9,12-13,16,24,27-29,34,36H,7,10-11,14-15,17-22H2,1-3H3,(H,35,37)/t27-,28-,29+/m0/s1
InChIKeyBNRKCCPLGOJHEY-YTCPBCGMSA-N
MW534.74 g/mol
LogP5.13
Rot. Bonds12

About 2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 154331057) has the molecular formula C33H46N2O4 and a molecular weight of 534.74 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
PubChem CID154331057
Molecular FormulaC33H46N2O4
Molecular Weight534.74 g/mol
Exact Mass534.35
IUPAC Name2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
SMILESCC(C)(C)Cc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COCC1CC1)CC1(CCC1)O2
InChIInChI=1S/C33H46N2O4/c1-32(2,3)18-25-12-13-30-26(16-25)28(19-33(39-30)14-7-15-33)34-20-29(36)27(17-23-8-5-4-6-9-23)35-31(37)22-38-21-24-10-11-24/h4-6,8-9,12-13,16,24,27-29,34,36H,7,10-11,14-15,17-22H2,1-3H3,(H,35,37)/t27-,28-,29+/m0/s1
InChIKeyBNRKCCPLGOJHEY-YTCPBCGMSA-N
XLogP5.13
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide with MolForge

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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)-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
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(4S)-6-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]-2-methoxyacetamide
CID 154190970
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)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 154299621
N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]acetamide
CID 25142531
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]acetamide
CID 67269749
N-[(3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-ethoxyacetamide
CID 25141871
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 68707162
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,3S)-4-[(6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl)amino]-3-hydroxy-1-phenylbutan-2-yl]furan-3-carboxamide
CID 90254774
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-thiophen-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 68697202

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 154331057) is 2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CC(C)(C)Cc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COCC1CC1)CC1(CCC1)O2.
What is the InChIKey of 2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
The InChIKey is BNRKCCPLGOJHEY-YTCPBCGMSA-N. The full InChI is InChI=1S/C33H46N2O4/c1-32(2,3)18-25-12-13-30-26(16-25)28(19-33(39-30)14-7-15-33)34-20-29(36)27(17-23-8-5-4-6-9-23)35-31(37)22-38-21-24-10-11-24/h4-6,8-9,12-13,16,24,27-29,34,36H,7,10-11,14-15,17-22H2,1-3H3,(H,35,37)/t27-,28-,29+/m0/s1.
What are the key properties of 2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?
2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 534.74 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 154331057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).