5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide

C33H40ClF2N3O5 — CID 69412258

IUPAC5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide
SMILESCOCCN(CCOC)C(=O)c1cc(Cl)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(C)(C)c2ccccc2)c1
InChIInChI=1S/C33H40ClF2N3O5/c1-33(2,25-8-6-5-7-9-25)37-21-30(40)29(16-22-14-27(35)20-28(36)15-22)38-31(41)23-17-24(19-26(34)18-23)32(42)39(10-12-43-3)11-13-44-4/h5-9,14-15,17-20,29-30,37,40H,10-13,16,21H2,1-4H3,(H,38,41)/t29-,30+/m0/s1
InChIKeySGIHNPUCEMZDMF-XZWHSSHBSA-N
MW632.15 g/mol
LogP4.58
Rot. Bonds16

About 5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide

5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide (PubChem CID 69412258) has the molecular formula C33H40ClF2N3O5 and a molecular weight of 632.15 g/mol. Its IUPAC name is 5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide
PubChem CID69412258
Molecular FormulaC33H40ClF2N3O5
Molecular Weight632.15 g/mol
Exact Mass631.26
IUPAC Name5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide
SMILESCOCCN(CCOC)C(=O)c1cc(Cl)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(C)(C)c2ccccc2)c1
InChIInChI=1S/C33H40ClF2N3O5/c1-33(2,25-8-6-5-7-9-25)37-21-30(40)29(16-22-14-27(35)20-28(36)15-22)38-31(41)23-17-24(19-26(34)18-23)32(42)39(10-12-43-3)11-13-44-4/h5-9,14-15,17-20,29-30,37,40H,10-13,16,21H2,1-4H3,(H,38,41)/t29-,30+/m0/s1
InChIKeySGIHNPUCEMZDMF-XZWHSSHBSA-N
XLogP4.58
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.15
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide
CID 21085221
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide
CID 155521302
5-cyano-1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 155542966
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68608684
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68611406
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(4-phenylbutylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69421987
5-cyclohexyl-1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 90655849
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide
CID 58909372
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(2-phenylpropan-2-ylamino)butan-2-ol
CID 68609026
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-4-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 90655842

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide (CID 69412258) is 5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide is COCCN(CCOC)C(=O)c1cc(Cl)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(C)(C)c2ccccc2)c1.
What is the InChIKey of 5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide?
The InChIKey is SGIHNPUCEMZDMF-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H40ClF2N3O5/c1-33(2,25-8-6-5-7-9-25)37-21-30(40)29(16-22-14-27(35)20-28(36)15-22)38-31(41)23-17-24(19-26(34)18-23)32(42)39(10-12-43-3)11-13-44-4/h5-9,14-15,17-20,29-30,37,40H,10-13,16,21H2,1-4H3,(H,38,41)/t29-,30+/m0/s1.
What are the key properties of 5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide?
5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide has a molecular weight of 632.15 g/mol, XLogP of 4.58, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 69412258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).