N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C29H32F2N2O2 — CID 73356672

IUPACN-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C29H32F2N2O2/c1-19(34)33-28(16-22-13-24(30)17-25(31)14-22)29(35)18-32-27-9-5-8-23-11-10-21(15-26(23)27)12-20-6-3-2-4-7-20/h2-4,6-7,10-11,13-15,17,27-29,32,35H,5,8-9,12,16,18H2,1H3,(H,33,34)/t27-,28-,29+/m0/s1
InChIKeySJRWKADIBQLHDB-YTCPBCGMSA-N
MW478.58 g/mol
LogP4.63
Rot. Bonds9

About N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 73356672) has the molecular formula C29H32F2N2O2 and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID73356672
Molecular FormulaC29H32F2N2O2
Molecular Weight478.58 g/mol
Exact Mass478.24
IUPAC NameN-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C29H32F2N2O2/c1-19(34)33-28(16-22-13-24(30)17-25(31)14-22)29(35)18-32-27-9-5-8-23-11-10-21(15-26(23)27)12-20-6-3-2-4-7-20/h2-4,6-7,10-11,13-15,17,27-29,32,35H,5,8-9,12,16,18H2,1H3,(H,33,34)/t27-,28-,29+/m0/s1
InChIKeySJRWKADIBQLHDB-YTCPBCGMSA-N
XLogP4.63
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 73356672) is N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(Cc3ccccc3)cc21.
What is the InChIKey of N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is SJRWKADIBQLHDB-YTCPBCGMSA-N. The full InChI is InChI=1S/C29H32F2N2O2/c1-19(34)33-28(16-22-13-24(30)17-25(31)14-22)29(35)18-32-27-9-5-8-23-11-10-21(15-26(23)27)12-20-6-3-2-4-7-20/h2-4,6-7,10-11,13-15,17,27-29,32,35H,5,8-9,12,16,18H2,1H3,(H,33,34)/t27-,28-,29+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 478.58 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(1S)-7-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 73356672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).