N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C29H36F3N3O4 — CID 68699582

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2cc(F)c(NC3CCOCC3)cc21
InChIInChI=1S/C29H36F3N3O4/c1-17(36)34-25(11-18-9-19(30)12-20(31)10-18)27(37)16-33-26-15-29(5-2-6-29)39-28-14-23(32)24(13-22(26)28)35-21-3-7-38-8-4-21/h9-10,12-14,21,25-27,33,35,37H,2-8,11,15-16H2,1H3,(H,34,36)/t25-,26-,27-/m0/s1
InChIKeyZGAZNGKMTWTJNV-QKDODKLFSA-N
MW547.62 g/mol
LogP4.14
Rot. Bonds9

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68699582) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68699582
Molecular FormulaC29H36F3N3O4
Molecular Weight547.62 g/mol
Exact Mass547.27
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2cc(F)c(NC3CCOCC3)cc21
InChIInChI=1S/C29H36F3N3O4/c1-17(36)34-25(11-18-9-19(30)12-20(31)10-18)27(37)16-33-26-15-29(5-2-6-29)39-28-14-23(32)24(13-22(26)28)35-21-3-7-38-8-4-21/h9-10,12-14,21,25-27,33,35,37H,2-8,11,15-16H2,1H3,(H,34,36)/t25-,26-,27-/m0/s1
InChIKeyZGAZNGKMTWTJNV-QKDODKLFSA-N
XLogP4.14
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 68699582) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2cc(F)c(NC3CCOCC3)cc21.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is ZGAZNGKMTWTJNV-QKDODKLFSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-17(36)34-25(11-18-9-19(30)12-20(31)10-18)27(37)16-33-26-15-29(5-2-6-29)39-28-14-23(32)24(13-22(26)28)35-21-3-7-38-8-4-21/h9-10,12-14,21,25-27,33,35,37H,2-8,11,15-16H2,1H3,(H,34,36)/t25-,26-,27-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 547.62 g/mol, XLogP of 4.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(4S)-7-fluoro-6-(oxan-4-ylamino)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68699582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).