3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea

C28H32Cl2N6O4 — CID 10210505

About 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea

3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea (PubChem CID 10210505) has the molecular formula C28H32Cl2N6O4 and a molecular weight of 587.51 g/mol. Its IUPAC name is 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea
• PubChem CID: 10210505
• Molecular Formula: C28H32Cl2N6O4
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.19
• IUPAC Name: 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea
• SMILES: CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)Nc2ccc(CNC(N)=O)cc2)cc1
• InChI: InChI=1S/C28H32Cl2N6O4/c1-17(2)36(16-25(37)20-7-12-23(29)24(30)13-20)28(40)35-22-10-5-19(6-11-22)15-33-27(39)34-21-8-3-18(4-9-21)14-32-26(31)38/h3-13,17,25,37H,14-16H2,1-2H3,(H,35,40)(H3,31,32,38)(H2,33,34,39)/t25-/m1/s1
• InChIKey: YDOFOUZETDHYOQ-RUZDIDTESA-N
• XLogP: 5.46
• TPSA: 148.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea?

The IUPAC name of 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea (CID 10210505) is 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea.

What is the SMILES notation for 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea?

The canonical SMILES for 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea is CC(C)N(C[C@@H](O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(CNC(=O)Nc2ccc(CNC(N)=O)cc2)cc1.

What is the InChIKey of 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea?

The InChIKey is YDOFOUZETDHYOQ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32Cl2N6O4/c1-17(2)36(16-25(37)20-7-12-23(29)24(30)13-20)28(40)35-22-10-5-19(6-11-22)15-33-27(39)34-21-8-3-18(4-9-21)14-32-26(31)38/h3-13,17,25,37H,14-16H2,1-2H3,(H,35,40)(H3,31,32,38)(H2,33,34,39)/t25-/m1/s1.

What are the key properties of 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea?

3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea has a molecular weight of 587.51 g/mol, XLogP of 5.46, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea is sourced from PubChem (CID 10210505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).