4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid

C51H61Cl2FN8O7 — CID 146584086

IUPAC4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
SMILESCOC[C@H](NC(=O)[C@H](C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)Cc2cccc(C)n2)C1
InChIInChI=1S/C51H61Cl2FN8O7/c1-32-10-8-11-39(57-32)22-36(23-47(63)64)49(66)62-21-9-20-51(31-62,26-34-12-16-37(52)17-13-34)61(6)50(67)43(30-68-7)58-48(65)33(2)55-27-41-42(54)24-38(53)25-45(41)69-40-18-14-35(15-19-40)44-28-56-46(60(44)5)29-59(3)4/h8,10-19,24-25,28,33,36,43,55H,9,20-23,26-27,29-31H2,1-7H3,(H,58,65)(H,63,64)/t33-,36?,43-,51+/m0/s1
InChIKeyYKMUEVDNQJHFSI-VLDQWHPZSA-N
MW988.00 g/mol
LogP7.10
Rot. Bonds21

About 4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid

4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid (PubChem CID 146584086) has the molecular formula C51H61Cl2FN8O7 and a molecular weight of 988.00 g/mol. Its IUPAC name is 4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
PubChem CID146584086
Molecular FormulaC51H61Cl2FN8O7
Molecular Weight988.00 g/mol
Exact Mass986.40
IUPAC Name4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid
SMILESCOC[C@H](NC(=O)[C@H](C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)Cc2cccc(C)n2)C1
InChIInChI=1S/C51H61Cl2FN8O7/c1-32-10-8-11-39(57-32)22-36(23-47(63)64)49(66)62-21-9-20-51(31-62,26-34-12-16-37(52)17-13-34)61(6)50(67)43(30-68-7)58-48(65)33(2)55-27-41-42(54)24-38(53)25-45(41)69-40-18-14-35(15-19-40)44-28-56-46(60(44)5)29-59(3)4/h8,10-19,24-25,28,33,36,43,55H,9,20-23,26-27,29-31H2,1-7H3,(H,58,65)(H,63,64)/t33-,36?,43-,51+/m0/s1
InChIKeyYKMUEVDNQJHFSI-VLDQWHPZSA-N
XLogP7.10
TPSA171.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.00
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid (CID 146584086) is 4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid is COC[C@H](NC(=O)[C@H](C)NCc1c(F)cc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N(C)[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)C(CC(=O)O)Cc2cccc(C)n2)C1.
What is the InChIKey of 4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?
The InChIKey is YKMUEVDNQJHFSI-VLDQWHPZSA-N. The full InChI is InChI=1S/C51H61Cl2FN8O7/c1-32-10-8-11-39(57-32)22-36(23-47(63)64)49(66)62-21-9-20-51(31-62,26-34-12-16-37(52)17-13-34)61(6)50(67)43(30-68-7)58-48(65)33(2)55-27-41-42(54)24-38(53)25-45(41)69-40-18-14-35(15-19-40)44-28-56-46(60(44)5)29-59(3)4/h8,10-19,24-25,28,33,36,43,55H,9,20-23,26-27,29-31H2,1-7H3,(H,58,65)(H,63,64)/t33-,36?,43-,51+/m0/s1.
What are the key properties of 4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid?
4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid has a molecular weight of 988.00 g/mol, XLogP of 7.10, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(6-methyl-2-pyridinyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 146584086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).