(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid

C49H58Cl2N8O7 — CID 156902907

About (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid

(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid (PubChem CID 156902907) has the molecular formula C49H58Cl2N8O7 and a molecular weight of 941.96 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid
• PubChem CID: 156902907
• Molecular Formula: C49H58Cl2N8O7
• Molecular Weight: 941.96 g/mol
• Exact Mass: 940.38
• IUPAC Name: (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid
• SMILES: C[C@H](NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2ccccn2)C1
• InChI: InChI=1S/C49H58Cl2N8O7/c1-32(53-27-35-12-17-38(51)25-43(35)66-40-18-13-34(14-19-40)42-28-54-44(57(42)4)29-56(2)3)46(63)55-41(30-60)48(65)58(5)49(26-33-10-15-37(50)16-11-33)20-8-22-59(31-49)47(64)36(24-45(61)62)23-39-9-6-7-21-52-39/h6-7,9-19,21,25,28,32,36,41,53,60H,8,20,22-24,26-27,29-31H2,1-5H3,(H,55,63)(H,61,62)/t32-,36+,41-,49+/m0/s1
• InChIKey: DBHCMIRWRLXDCU-MOFSCOFJSA-N
• XLogP: 5.99
• TPSA: 182.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.96
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid?

The IUPAC name of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid (CID 156902907) is (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid.

What is the SMILES notation for (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid?

The canonical SMILES for (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid is C[C@H](NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)Cc2ccccn2)C1.

What is the InChIKey of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid?

The InChIKey is DBHCMIRWRLXDCU-MOFSCOFJSA-N. The full InChI is InChI=1S/C49H58Cl2N8O7/c1-32(53-27-35-12-17-38(51)25-43(35)66-40-18-13-34(14-19-40)42-28-54-44(57(42)4)29-56(2)3)46(63)55-41(30-60)48(65)58(5)49(26-33-10-15-37(50)16-11-33)20-8-22-59(31-49)47(64)36(24-45(61)62)23-39-9-6-7-21-52-39/h6-7,9-19,21,25,28,32,36,41,53,60H,8,20,22-24,26-27,29-31H2,1-5H3,(H,55,63)(H,61,62)/t32-,36+,41-,49+/m0/s1.

What are the key properties of (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid?

(3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid has a molecular weight of 941.96 g/mol, XLogP of 5.99, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-2-ylmethyl)butanoic acid is sourced from PubChem (CID 156902907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).