2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid

C43H42FN7O8 — CID 118894157

IUPAC2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
SMILESC[C@@H](Oc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nn(C)c2C#N)cnc1NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C43H42FN7O8/c1-24(32-18-26(44)15-16-31(32)40(53)54)58-36-17-25(38-34(49-51(6)35(38)19-45)22-50(5)42(56)59-43(2,3)4)20-46-39(36)48-37(52)21-47-41(55)57-23-33-29-13-9-7-11-27(29)28-12-8-10-14-30(28)33/h7-18,20,24,33H,21-23H2,1-6H3,(H,47,55)(H,53,54)(H,46,48,52)/t24-/m1/s1
InChIKeyYWEVGCWUTQLAFS-XMMPIXPASA-N
MW803.85 g/mol
LogP7.18
Rot. Bonds12

About 2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid

2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid (PubChem CID 118894157) has the molecular formula C43H42FN7O8 and a molecular weight of 803.85 g/mol. Its IUPAC name is 2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
PubChem CID118894157
Molecular FormulaC43H42FN7O8
Molecular Weight803.85 g/mol
Exact Mass803.31
IUPAC Name2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid
SMILESC[C@@H](Oc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nn(C)c2C#N)cnc1NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C43H42FN7O8/c1-24(32-18-26(44)15-16-31(32)40(53)54)58-36-17-25(38-34(49-51(6)35(38)19-45)22-50(5)42(56)59-43(2,3)4)20-46-39(36)48-37(52)21-47-41(55)57-23-33-29-13-9-7-11-27(29)28-12-8-10-14-30(28)33/h7-18,20,24,33H,21-23H2,1-6H3,(H,47,55)(H,53,54)(H,46,48,52)/t24-/m1/s1
InChIKeyYWEVGCWUTQLAFS-XMMPIXPASA-N
XLogP7.18
TPSA198.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.85
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid (CID 118894157) is 2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid is C[C@@H](Oc1cc(-c2c(CN(C)C(=O)OC(C)(C)C)nn(C)c2C#N)cnc1NC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
The InChIKey is YWEVGCWUTQLAFS-XMMPIXPASA-N. The full InChI is InChI=1S/C43H42FN7O8/c1-24(32-18-26(44)15-16-31(32)40(53)54)58-36-17-25(38-34(49-51(6)35(38)19-45)22-50(5)42(56)59-43(2,3)4)20-46-39(36)48-37(52)21-47-41(55)57-23-33-29-13-9-7-11-27(29)28-12-8-10-14-30(28)33/h7-18,20,24,33H,21-23H2,1-6H3,(H,47,55)(H,53,54)(H,46,48,52)/t24-/m1/s1.
What are the key properties of 2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid?
2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid has a molecular weight of 803.85 g/mol, XLogP of 7.18, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[[5-[5-cyano-1-methyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazol-4-yl]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-pyridinyl]oxy]ethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 118894157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).