(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide

C56H71F4N5O3 — CID 157146687

About (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide (PubChem CID 157146687) has the molecular formula C56H71F4N5O3 and a molecular weight of 938.21 g/mol. Its IUPAC name is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide.

Molecular Properties

• Compound Name: (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide
• PubChem CID: 157146687
• Molecular Formula: C56H71F4N5O3
• Molecular Weight: 938.21 g/mol
• Exact Mass: 937.55
• IUPAC Name: (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide
• SMILES: CCCN(CCC)C(=O)Cc1cccc(N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2(c3cccc(CC)c3)CC2)c1.CCc1cccc(C2(NC[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)CC2)c1
• InChI: InChI=1S/C35H45F2N3O2.C21H26F2N2O/c1-4-15-40(16-5-2)34(42)22-26-10-8-12-31(20-26)39-32(21-27-18-29(36)23-30(37)19-27)33(41)24-38-35(13-14-35)28-11-7-9-25(6-3)17-28;1-2-14-4-3-5-16(8-14)21(6-7-21)25-13-20(26)19(24)11-15-9-17(22)12-18(23)10-15/h7-12,17-20,23,32-33,38-39,41H,4-6,13-16,21-22,24H2,1-3H3;3-5,8-10,12,19-20,25-26H,2,6-7,11,13,24H2,1H3/t32-,33+;19-,20+/m00/s1
• InChIKey: AKUATEZVCLMDAS-XLNYDCLGSA-N
• XLogP: 9.42
• TPSA: 122.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.21
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide?

The IUPAC name of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide (CID 157146687) is (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide.

What is the SMILES notation for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide?

The canonical SMILES for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide is CCCN(CCC)C(=O)Cc1cccc(N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2(c3cccc(CC)c3)CC2)c1.CCc1cccc(C2(NC[C@@H](O)[C@@H](N)Cc3cc(F)cc(F)c3)CC2)c1.

What is the InChIKey of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide?

The InChIKey is AKUATEZVCLMDAS-XLNYDCLGSA-N. The full InChI is InChI=1S/C35H45F2N3O2.C21H26F2N2O/c1-4-15-40(16-5-2)34(42)22-26-10-8-12-31(20-26)39-32(21-27-18-29(36)23-30(37)19-27)33(41)24-38-35(13-14-35)28-11-7-9-25(6-3)17-28;1-2-14-4-3-5-16(8-14)21(6-7-21)25-13-20(26)19(24)11-15-9-17(22)12-18(23)10-15/h7-12,17-20,23,32-33,38-39,41H,4-6,13-16,21-22,24H2,1-3H3;3-5,8-10,12,19-20,25-26H,2,6-7,11,13,24H2,1H3/t32-,33+;19-,20+/m00/s1.

What are the key properties of (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide?

(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide has a molecular weight of 938.21 g/mol, XLogP of 9.42, 24 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]butan-2-ol;2-[3-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]amino]phenyl]-N,N-dipropylacetamide is sourced from PubChem (CID 157146687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).