1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea

C40H54N6O4S — CID 135214089

About 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea

1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea (PubChem CID 135214089) has the molecular formula C40H54N6O4S and a molecular weight of 714.98 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea
• PubChem CID: 135214089
• Molecular Formula: C40H54N6O4S
• Molecular Weight: 714.98 g/mol
• Exact Mass: 714.39
• IUPAC Name: 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea
• SMILES: C[C@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)CCC(Cc1ccccc1)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C
• InChI: InChI=1S/C40H54N6O4S/c1-29(22-33-19-21-51-28-33)43-39(49)42-27-36(25-32-12-16-38(48)17-13-32)46(4)20-18-34(23-30-8-6-5-7-9-30)44-40(50)41-26-35(45(2)3)24-31-10-14-37(47)15-11-31/h5-17,19,21,28-29,34-36,47-48H,18,20,22-27H2,1-4H3,(H2,41,44,50)(H2,42,43,49)/t29-,34?,35+,36+/m1/s1
• InChIKey: UBKFFUAAQYDQRL-YILPYNGDSA-N
• XLogP: 5.41
• TPSA: 129.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.98
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea?

The IUPAC name of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea (CID 135214089) is 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea.

What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea?

The canonical SMILES for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea is C[C@H](Cc1ccsc1)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)CCC(Cc1ccccc1)NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C.

What is the InChIKey of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea?

The InChIKey is UBKFFUAAQYDQRL-YILPYNGDSA-N. The full InChI is InChI=1S/C40H54N6O4S/c1-29(22-33-19-21-51-28-33)43-39(49)42-27-36(25-32-12-16-38(48)17-13-32)46(4)20-18-34(23-30-8-6-5-7-9-30)44-40(50)41-26-35(45(2)3)24-31-10-14-37(47)15-11-31/h5-17,19,21,28-29,34-36,47-48H,18,20,22-27H2,1-4H3,(H2,41,44,50)(H2,42,43,49)/t29-,34?,35+,36+/m1/s1.

What are the key properties of 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea?

1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea has a molecular weight of 714.98 g/mol, XLogP of 5.41, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-[4-[[(2S)-1-(4-hydroxyphenyl)-3-[[(2R)-1-thiophen-3-ylpropan-2-yl]carbamoylamino]propan-2-yl]-methylamino]-1-phenylbutan-2-yl]urea is sourced from PubChem (CID 135214089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).