1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C133H175F8N15O14 — CID 173210532

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 173210532) has the molecular formula C133H175F8N15O14 and a molecular weight of 2359.94 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 173210532
• Molecular Formula: C133H175F8N15O14
• Molecular Weight: 2359.94 g/mol
• Exact Mass: 2358.33
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(C)(C)c2ccccc2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCCN(C)C)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccnc2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@@H](COCc2ccccc2)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C39H52F2N4O5.C34H43F2N3O3.C31H38F2N4O3.C29H42F2N4O3/c1-6-13-45(14-7-2)39(49)31-16-27(5)15-30(20-31)37(47)44-34(19-29-17-32(40)21-33(41)18-29)36(46)23-42-35(38(48)43-22-26(3)4)25-50-24-28-11-9-8-10-12-28;1-6-13-39(14-7-2)33(42)26-16-23(3)15-25(20-26)32(41)38-30(19-24-17-28(35)21-29(36)18-24)31(40)22-37-34(4,5)27-11-9-8-10-12-27;1-4-9-37(10-5-2)31(40)25-12-21(3)11-24(16-25)30(39)36-28(15-23-13-26(32)17-27(33)14-23)29(38)20-35-19-22-7-6-8-34-18-22;1-6-9-35(10-7-2)29(38)23-13-20(3)12-22(17-23)28(37)33-26(27(36)19-32-8-11-34(4)5)16-21-14-24(30)18-25(31)15-21/h8-12,15-18,20-21,26,34-36,42,46H,6-7,13-14,19,22-25H2,1-5H3,(H,43,48)(H,44,47);8-12,15-18,20-21,30-31,37,40H,6-7,13-14,19,22H2,1-5H3,(H,38,41);6-8,11-14,16-18,28-29,35,38H,4-5,9-10,15,19-20H2,1-3H3,(H,36,39);12-15,17-18,26-27,32,36H,6-11,16,19H2,1-5H3,(H,33,37)/t34-,35-,36+;30-,31+;28-,29+;26-,27+/m0000/s1
• InChIKey: MDKHGEYTALXDKB-PAYSJFDDSA-N
• XLogP: 18.76
• TPSA: 381.14 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 63
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2359.94
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 173210532) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC(C)(C)c2ccccc2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCCN(C)C)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccnc2)c1.CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@@H](COCc2ccccc2)C(=O)NCC(C)C)c1.

What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is MDKHGEYTALXDKB-PAYSJFDDSA-N. The full InChI is InChI=1S/C39H52F2N4O5.C34H43F2N3O3.C31H38F2N4O3.C29H42F2N4O3/c1-6-13-45(14-7-2)39(49)31-16-27(5)15-30(20-31)37(47)44-34(19-29-17-32(40)21-33(41)18-29)36(46)23-42-35(38(48)43-22-26(3)4)25-50-24-28-11-9-8-10-12-28;1-6-13-39(14-7-2)33(42)26-16-23(3)15-25(20-26)32(41)38-30(19-24-17-28(35)21-29(36)18-24)31(40)22-37-34(4,5)27-11-9-8-10-12-27;1-4-9-37(10-5-2)31(40)25-12-21(3)11-24(16-25)30(39)36-28(15-23-13-26(32)17-27(33)14-23)29(38)20-35-19-22-7-6-8-34-18-22;1-6-9-35(10-7-2)29(38)23-13-20(3)12-22(17-23)28(37)33-26(27(36)19-32-8-11-34(4)5)16-21-14-24(30)18-25(31)15-21/h8-12,15-18,20-21,26,34-36,42,46H,6-7,13-14,19,22-25H2,1-5H3,(H,43,48)(H,44,47);8-12,15-18,20-21,30-31,37,40H,6-7,13-14,19,22H2,1-5H3,(H,38,41);6-8,11-14,16-18,28-29,35,38H,4-5,9-10,15,19-20H2,1-3H3,(H,36,39);12-15,17-18,26-27,32,36H,6-11,16,19H2,1-5H3,(H,33,37)/t34-,35-,36+;30-,31+;28-,29+;26-,27+/m0000/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 2359.94 g/mol, XLogP of 18.76, 63 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(dimethylamino)ethylamino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(2S)-1-(2-methylpropylamino)-1-oxo-3-phenylmethoxypropan-2-yl]amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(pyridin-3-ylmethylamino)butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 173210532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).