methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate

C43H45F4N5O4 — CID 170587608

IUPACmethyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cccc2c(-c3cc(CN(C)C)cc4ccncc34)cccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1CN1CCCC1
InChIInChI=1S/C43H45F4N5O4/c1-50(2)24-27-18-29-12-13-48-23-36(29)35(19-27)34-11-7-9-32-28(8-6-10-33(32)34)21-38(42(54)55-3)49-41(53)40-30(25-51-14-4-5-15-51)20-31(22-37(40)44)52-16-17-56-26-39(52)43(45,46)47/h6-13,18-20,22-23,38-39H,4-5,14-17,21,24-26H2,1-3H3,(H,49,53)/t38-,39+/m0/s1
InChIKeyGXDPFRVSBNUCSF-ZESVVUHVSA-N
MW771.86 g/mol
LogP7.13
Rot. Bonds11

About methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate

methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate (PubChem CID 170587608) has the molecular formula C43H45F4N5O4 and a molecular weight of 771.86 g/mol. Its IUPAC name is methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
PubChem CID170587608
Molecular FormulaC43H45F4N5O4
Molecular Weight771.86 g/mol
Exact Mass771.34
IUPAC Namemethyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1cccc2c(-c3cc(CN(C)C)cc4ccncc34)cccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1CN1CCCC1
InChIInChI=1S/C43H45F4N5O4/c1-50(2)24-27-18-29-12-13-48-23-36(29)35(19-27)34-11-7-9-32-28(8-6-10-33(32)34)21-38(42(54)55-3)49-41(53)40-30(25-51-14-4-5-15-51)20-31(22-37(40)44)52-16-17-56-26-39(52)43(45,46)47/h6-13,18-20,22-23,38-39H,4-5,14-17,21,24-26H2,1-3H3,(H,49,53)/t38-,39+/m0/s1
InChIKeyGXDPFRVSBNUCSF-ZESVVUHVSA-N
XLogP7.13
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.86
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate
CID 170587827
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170587940
(2S)-3-[5-[6-(dimethylamino)isoquinolin-1-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(morpholin-4-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 170588354
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(5-fluoro-4-methylpyrimidin-2-yl)quinolin-5-yl]propanoate
CID 158965394
2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[4-(4,5-dimethylpyrimidin-2-yl)naphthalen-1-yl]propanoic acid
CID 146584683
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-[6-[2-(dimethylamino)ethyl]-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587598
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoate
CID 146615077
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1,2-dimethyl-6-oxopyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
CID 146615203
(2S)-3-[1-[2,4-bis(trifluoromethyl)phenyl]isoquinolin-5-yl]-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 177292242
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[3-[methyl-[(2Z)-1-oxo-3-(trifluoromethyl)penta-2,4-dien-2-yl]amino]phenyl]propanoate
CID 177030299
(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid
CID 146615314
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid
CID 146614693

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate (CID 170587608) is methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1cccc2c(-c3cc(CN(C)C)cc4ccncc34)cccc12)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C(F)(F)F)cc1CN1CCCC1.
What is the InChIKey of methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?
The InChIKey is GXDPFRVSBNUCSF-ZESVVUHVSA-N. The full InChI is InChI=1S/C43H45F4N5O4/c1-50(2)24-27-18-29-12-13-48-23-36(29)35(19-27)34-11-7-9-32-28(8-6-10-33(32)34)21-38(42(54)55-3)49-41(53)40-30(25-51-14-4-5-15-51)20-31(22-37(40)44)52-16-17-56-26-39(52)43(45,46)47/h6-13,18-20,22-23,38-39H,4-5,14-17,21,24-26H2,1-3H3,(H,49,53)/t38-,39+/m0/s1.
What are the key properties of methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate?
methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate has a molecular weight of 771.86 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[5-[6-[(dimethylamino)methyl]isoquinolin-8-yl]naphthalen-1-yl]-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 170587608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).