(3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride — IUPAC name, SMILES, InChIKey & properties

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

(3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride (PubChem CID 146584908) has the molecular formula C51H61Cl3N8O7 and a molecular weight of 1004.46 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name	(3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride
PubChem CID	146584908
Molecular Formula	C51H61Cl3N8O7
Molecular Weight	1004.46 g/mol
Exact Mass	1002.37
IUPAC Name	(3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride
SMILES	C[C@H](NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)O)Cc3cccnc3)C2)COC1(C)C.Cl
InChI	InChI=1S/C51H60Cl2N8O7.ClH/c1-33(55-28-37-12-17-40(53)25-44(37)68-41-18-13-36(14-19-41)42-29-56-45(59(42)6)30-58(4)5)48(65)61-43(31-67-50(61,2)3)47(64)57-51(26-34-10-15-39(52)16-11-34)20-8-22-60(32-51)49(66)38(24-46(62)63)23-35-9-7-21-54-27-35;/h7,9-19,21,25,27,29,33,38,43,55H,8,20,22-24,26,28,30-32H2,1-6H3,(H,57,64)(H,62,63);1H/t33-,38+,43-,51+;/m0./s1
InChIKey	PBRHYTMFHLMONA-JZLHHHFESA-N
XLogP	7.56
TPSA	171.46 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	18
Heavy Atoms	69
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.46
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride (CID 146584908) is (3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride.

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

The canonical SMILES for (3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride is C[C@H](NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)[C@@H](CC(=O)O)Cc3cccnc3)C2)COC1(C)C.Cl.

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

The InChIKey is PBRHYTMFHLMONA-JZLHHHFESA-N. The full InChI is InChI=1S/C51H60Cl2N8O7.ClH/c1-33(55-28-37-12-17-40(53)25-44(37)68-41-18-13-36(14-19-41)42-29-56-45(59(42)6)30-58(4)5)48(65)61-43(31-67-50(61,2)3)47(64)57-51(26-34-10-15-39(52)16-11-34)20-8-22-60(32-51)49(66)38(24-46(62)63)23-35-9-7-21-54-27-35;/h7,9-19,21,25,27,29,33,38,43,55H,8,20,22-24,26,28,30-32H2,1-6H3,(H,57,64)(H,62,63);1H/t33-,38+,43-,51+;/m0./s1.

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

Where does this data come from?

All data for (3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride is sourced from PubChem (CID 146584908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).