11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid

C81H112FN11O12 — CID 174348602

About 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid

11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (PubChem CID 174348602) has the molecular formula C81H112FN11O12 and a molecular weight of 1450.85 g/mol. Its IUPAC name is 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid.

Molecular Properties

• Compound Name: 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
• PubChem CID: 174348602
• Molecular Formula: C81H112FN11O12
• Molecular Weight: 1450.85 g/mol
• Exact Mass: 1449.85
• IUPAC Name: 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
• SMILES: C=C1CCN(c2cc(C(=O)N3CCC4(CCN(CCc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)N9C[C@H](CC(C)C)[C@@H](OC(=O)CNC(=O)CC[C@@H](C(=O)O)N(CCCCCCCCCCC)C(=O)CCCCCCCCCC(=O)O)C9)c8C)ncnc7[nH]6)cc5)CC4)CC3)ccc2OC)C(=O)N1
• InChI: InChI=1S/C81H112FN11O12/c1-7-8-9-10-11-12-16-19-22-39-92(72(95)23-20-17-14-13-15-18-21-24-73(96)97)67(78(100)101)30-32-71(94)83-51-74(98)105-70-53-91(52-61(70)46-55(2)3)79(102)88-65-49-62(82)48-63(57(65)5)75-64-50-66(87-76(64)85-54-84-75)59-27-25-58(26-28-59)34-40-89-42-35-81(36-43-89)37-44-90(45-38-81)77(99)60-29-31-69(104-6)68(47-60)93-41-33-56(4)86-80(93)103/h25-29,31,47-50,54-55,61,67,70H,4,7-24,30,32-46,51-53H2,1-3,5-6H3,(H,83,94)(H,86,103)(H,88,102)(H,96,97)(H,100,101)(H,84,85,87)/t61-,67-,70-/m0/s1
• InChIKey: UJYWXJFLGQWELY-YAAORVEKSA-N
• XLogP: 14.47
• TPSA: 289.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1450.85
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The IUPAC name of 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (CID 174348602) is 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid.

What is the SMILES notation for 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The canonical SMILES for 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid is C=C1CCN(c2cc(C(=O)N3CCC4(CCN(CCc5ccc(-c6cc7c(-c8cc(F)cc(NC(=O)N9C[C@H](CC(C)C)[C@@H](OC(=O)CNC(=O)CC[C@@H](C(=O)O)N(CCCCCCCCCCC)C(=O)CCCCCCCCCC(=O)O)C9)c8C)ncnc7[nH]6)cc5)CC4)CC3)ccc2OC)C(=O)N1.

What is the InChIKey of 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The InChIKey is UJYWXJFLGQWELY-YAAORVEKSA-N. The full InChI is InChI=1S/C81H112FN11O12/c1-7-8-9-10-11-12-16-19-22-39-92(72(95)23-20-17-14-13-15-18-21-24-73(96)97)67(78(100)101)30-32-71(94)83-51-74(98)105-70-53-91(52-61(70)46-55(2)3)79(102)88-65-49-62(82)48-63(57(65)5)75-64-50-66(87-76(64)85-54-84-75)59-27-25-58(26-28-59)34-40-89-42-35-81(36-43-89)37-44-90(45-38-81)77(99)60-29-31-69(104-6)68(47-60)93-41-33-56(4)86-80(93)103/h25-29,31,47-50,54-55,61,67,70H,4,7-24,30,32-46,51-53H2,1-3,5-6H3,(H,83,94)(H,86,103)(H,88,102)(H,96,97)(H,100,101)(H,84,85,87)/t61-,67-,70-/m0/s1.

What are the key properties of 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid has a molecular weight of 1450.85 g/mol, XLogP of 14.47, 39 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[5-fluoro-3-[6-[4-[2-[3-[4-methoxy-3-(4-methylidene-2-oxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid is sourced from PubChem (CID 174348602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).