N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide

C56H69F5N10O6 — CID 166470359

IUPACN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC2CC2c2cc(C(=O)N[C@H](C(=O)Nc3ccc([C@H](C)C(=O)N[C@H](C)C(F)(F)F)cc3F)C(C3CC3)C3CC3)n(C(C)C)n2)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C56H69F5N10O6/c1-26(2)70-44(20-21-62-70)52(74)67-48(46(31-8-9-31)32-10-11-32)54(76)64-41-19-17-36(23-39(41)58)29(6)51(73)66-42-24-37(42)43-25-45(71(69-43)27(3)4)53(75)68-49(47(33-12-13-33)34-14-15-34)55(77)65-40-18-16-35(22-38(40)57)28(5)50(72)63-30(7)56(59,60)61/h16-23,25-34,37,42,46-49H,8-15,24H2,1-7H3,(H,63,72)(H,64,76)(H,65,77)(H,66,73)(H,67,74)(H,68,75)/t28-,29-,30+,37?,42?,48-,49-/m0/s1
InChIKeyAAYXYLIGFISFPB-KSCNURNCSA-N
MW1073.22 g/mol
LogP8.81
Rot. Bonds23

About N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide (PubChem CID 166470359) has the molecular formula C56H69F5N10O6 and a molecular weight of 1073.22 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide
PubChem CID166470359
Molecular FormulaC56H69F5N10O6
Molecular Weight1073.22 g/mol
Exact Mass1072.53
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC2CC2c2cc(C(=O)N[C@H](C(=O)Nc3ccc([C@H](C)C(=O)N[C@H](C)C(F)(F)F)cc3F)C(C3CC3)C3CC3)n(C(C)C)n2)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C56H69F5N10O6/c1-26(2)70-44(20-21-62-70)52(74)67-48(46(31-8-9-31)32-10-11-32)54(76)64-41-19-17-36(23-39(41)58)29(6)51(73)66-42-24-37(42)43-25-45(71(69-43)27(3)4)53(75)68-49(47(33-12-13-33)34-14-15-34)55(77)65-40-18-16-35(22-38(40)57)28(5)50(72)63-30(7)56(59,60)61/h16-23,25-34,37,42,46-49H,8-15,24H2,1-7H3,(H,63,72)(H,64,76)(H,65,77)(H,66,73)(H,67,74)(H,68,75)/t28-,29-,30+,37?,42?,48-,49-/m0/s1
InChIKeyAAYXYLIGFISFPB-KSCNURNCSA-N
XLogP8.81
TPSA210.24 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.22
LogP ≤ 58.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide (CID 166470359) is N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NC2CC2c2cc(C(=O)N[C@H](C(=O)Nc3ccc([C@H](C)C(=O)N[C@H](C)C(F)(F)F)cc3F)C(C3CC3)C3CC3)n(C(C)C)n2)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is AAYXYLIGFISFPB-KSCNURNCSA-N. The full InChI is InChI=1S/C56H69F5N10O6/c1-26(2)70-44(20-21-62-70)52(74)67-48(46(31-8-9-31)32-10-11-32)54(76)64-41-19-17-36(23-39(41)58)29(6)51(73)66-42-24-37(42)43-25-45(71(69-43)27(3)4)53(75)68-49(47(33-12-13-33)34-14-15-34)55(77)65-40-18-16-35(22-38(40)57)28(5)50(72)63-30(7)56(59,60)61/h16-23,25-34,37,42,46-49H,8-15,24H2,1-7H3,(H,63,72)(H,64,76)(H,65,77)(H,66,73)(H,67,74)(H,68,75)/t28-,29-,30+,37?,42?,48-,49-/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 1073.22 g/mol, XLogP of 8.81, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[(2S)-1-oxo-1-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-3-[2-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]cyclopropyl]-1-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 166470359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).