[5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate

C63H73F2N11O10 — CID 154585686

About [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate

[5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 154585686) has the molecular formula C63H73F2N11O10 and a molecular weight of 1182.34 g/mol. Its IUPAC name is [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 154585686
• Molecular Formula: C63H73F2N11O10
• Molecular Weight: 1182.34 g/mol
• Exact Mass: 1181.55
• IUPAC Name: [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(OCc3cnc(COC(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N)C4)cn3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C63H73F2N11O10/c1-36(73(8)60(81)86-63(5,6)7)57(78)71-54(62(2,3)4)59(80)75-32-40-27-46(24-20-39(40)28-50(75)58(79)70-49-17-11-14-37-13-9-10-16-47(37)49)83-34-42-30-69-43(31-68-42)35-84-61(82)74-26-12-15-44(33-74)76-55(66)52(56(67)77)53(72-76)38-18-22-45(23-19-38)85-51-25-21-41(64)29-48(51)65/h9-10,13,16,18-25,27,29-31,36,44,49-50,54H,11-12,14-15,17,26,28,32-35,66H2,1-8H3,(H2,67,77)(H,70,79)(H,71,78)/t36-,44+,49+,50-,54+/m0/s1
• InChIKey: CXDJEQUOUAFTTD-GVKKQCGRSA-N
• XLogP: 8.88
• TPSA: 268.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.34
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 154585686) is [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate is C[C@@H](C(=O)N[C@H](C(=O)N1Cc2cc(OCc3cnc(COC(=O)N4CCC[C@@H](n5nc(-c6ccc(Oc7ccc(F)cc7F)cc6)c(C(N)=O)c5N)C4)cn3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is CXDJEQUOUAFTTD-GVKKQCGRSA-N. The full InChI is InChI=1S/C63H73F2N11O10/c1-36(73(8)60(81)86-63(5,6)7)57(78)71-54(62(2,3)4)59(80)75-32-40-27-46(24-20-39(40)28-50(75)58(79)70-49-17-11-14-37-13-9-10-16-47(37)49)83-34-42-30-69-43(31-68-42)35-84-61(82)74-26-12-15-44(33-74)76-55(66)52(56(67)77)53(72-76)38-18-22-45(23-19-38)85-51-25-21-41(64)29-48(51)65/h9-10,13,16,18-25,27,29-31,36,44,49-50,54H,11-12,14-15,17,26,28,32-35,66H2,1-8H3,(H2,67,77)(H,70,79)(H,71,78)/t36-,44+,49+,50-,54+/m0/s1.

What are the key properties of [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate?

[5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 1182.34 g/mol, XLogP of 8.88, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]pyrazin-2-yl]methyl (3R)-3-[5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154585686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).