(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid

C38H46Cl2N6O6 — CID 146597028

About (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid (PubChem CID 146597028) has the molecular formula C38H46Cl2N6O6 and a molecular weight of 753.73 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid
• PubChem CID: 146597028
• Molecular Formula: C38H46Cl2N6O6
• Molecular Weight: 753.73 g/mol
• Exact Mass: 752.29
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid
• SMILES: COC[C@H](NC(=O)[C@H](C)NCc1ccc(Cl)cc1Oc1ccc(-n2cnc(CN(C)C)c2C)cc1)C(=O)N(C)[C@H](CC(=O)O)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C38H46Cl2N6O6/c1-24(37(49)43-34(22-51-6)38(50)45(5)31(19-36(47)48)17-26-7-10-28(39)11-8-26)41-20-27-9-12-29(40)18-35(27)52-32-15-13-30(14-16-32)46-23-42-33(25(46)2)21-44(3)4/h7-16,18,23-24,31,34,41H,17,19-22H2,1-6H3,(H,43,49)(H,47,48)/t24-,31-,34-/m0/s1
• InChIKey: RHCQFRQWYLQVEG-KSPRJUKSSA-N
• XLogP: 5.50
• TPSA: 138.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.73
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid (CID 146597028) is (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid is COC[C@H](NC(=O)[C@H](C)NCc1ccc(Cl)cc1Oc1ccc(-n2cnc(CN(C)C)c2C)cc1)C(=O)N(C)[C@H](CC(=O)O)Cc1ccc(Cl)cc1.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid?

The InChIKey is RHCQFRQWYLQVEG-KSPRJUKSSA-N. The full InChI is InChI=1S/C38H46Cl2N6O6/c1-24(37(49)43-34(22-51-6)38(50)45(5)31(19-36(47)48)17-26-7-10-28(39)11-8-26)41-20-27-9-12-29(40)18-35(27)52-32-15-13-30(14-16-32)46-23-42-33(25(46)2)21-44(3)4/h7-16,18,23-24,31,34,41H,17,19-22H2,1-6H3,(H,43,49)(H,47,48)/t24-,31-,34-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid has a molecular weight of 753.73 g/mol, XLogP of 5.50, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[4-[(dimethylamino)methyl]-5-methylimidazol-1-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoic acid is sourced from PubChem (CID 146597028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).