(3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid

C31H30Cl2FN7O4 — CID 171816126

IUPAC(3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid
SMILESCOc1nc(-c2ccnc(-c3cccc(Nc4nccc([C@H](N)CC(=O)O)c4F)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C31H30Cl2FN7O4/c1-45-31-16(14-36-15-17-6-8-24(42)39-17)5-7-22(41-31)19-10-11-37-29(27(19)33)20-3-2-4-23(26(20)32)40-30-28(34)18(9-12-38-30)21(35)13-25(43)44/h2-5,7,9-12,17,21,36H,6,8,13-15,35H2,1H3,(H,38,40)(H,39,42)(H,43,44)/t17-,21-/m1/s1
InChIKeyLKCHUNPYJRQLCH-DYESRHJHSA-N
MW654.53 g/mol
LogP5.25
Rot. Bonds12

About (3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid

(3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid (PubChem CID 171816126) has the molecular formula C31H30Cl2FN7O4 and a molecular weight of 654.53 g/mol. Its IUPAC name is (3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid
PubChem CID171816126
Molecular FormulaC31H30Cl2FN7O4
Molecular Weight654.53 g/mol
Exact Mass653.17
IUPAC Name(3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid
SMILESCOc1nc(-c2ccnc(-c3cccc(Nc4nccc([C@H](N)CC(=O)O)c4F)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C31H30Cl2FN7O4/c1-45-31-16(14-36-15-17-6-8-24(42)39-17)5-7-22(41-31)19-10-11-37-29(27(19)33)20-3-2-4-23(26(20)32)40-30-28(34)18(9-12-38-30)21(35)13-25(43)44/h2-5,7,9-12,17,21,36H,6,8,13-15,35H2,1H3,(H,38,40)(H,39,42)(H,43,44)/t17-,21-/m1/s1
InChIKeyLKCHUNPYJRQLCH-DYESRHJHSA-N
XLogP5.25
TPSA164.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.53
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816132
4-[[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]methylamino]butanoic acid
CID 171816123
(5S)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815963
5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815821
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815380
(5R)-5-[[[6-[3-chloro-2-[3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815146
(5R)-5-[[[6-[3-chloro-2-[3-[[3-fluoro-4-[[[(2S)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]-2-methylphenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816195
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815535
(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]-2-pyridinyl]amino]phenyl]-3-methyl-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815724
(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815333
(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816139
(5R)-5-[[3-[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]propylamino]methyl]pyrrolidin-2-one
CID 171816107

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid?
The IUPAC name of (3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid (CID 171816126) is (3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid?
The canonical SMILES for (3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid is COc1nc(-c2ccnc(-c3cccc(Nc4nccc([C@H](N)CC(=O)O)c4F)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of (3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid?
The InChIKey is LKCHUNPYJRQLCH-DYESRHJHSA-N. The full InChI is InChI=1S/C31H30Cl2FN7O4/c1-45-31-16(14-36-15-17-6-8-24(42)39-17)5-7-22(41-31)19-10-11-37-29(27(19)33)20-3-2-4-23(26(20)32)40-30-28(34)18(9-12-38-30)21(35)13-25(43)44/h2-5,7,9-12,17,21,36H,6,8,13-15,35H2,1H3,(H,38,40)(H,39,42)(H,43,44)/t17-,21-/m1/s1.
What are the key properties of (3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid?
(3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid has a molecular weight of 654.53 g/mol, XLogP of 5.25, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[2-[2-chloro-3-[3-chloro-4-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]-2-pyridinyl]anilino]-3-fluoro-4-pyridinyl]propanoic acid is sourced from PubChem (CID 171816126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).