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

C80H110FN11O13 — CID 165116578

About 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-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-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (PubChem CID 165116578) has the molecular formula C80H110FN11O13 and a molecular weight of 1452.82 g/mol. Its IUPAC name is 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-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-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
• PubChem CID: 165116578
• Molecular Formula: C80H110FN11O13
• Molecular Weight: 1452.82 g/mol
• Exact Mass: 1451.83
• IUPAC Name: 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
• SMILES: CCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)[C@@H](CCC(=O)NCC(=O)O[C@H]1CN(C(=O)Nc2cc(F)cc(-c3ncnc4[nH]c(-c5ccc(CCN6CCC7(CC6)CCN(C(=O)c6ccc(OC)c(N8CCC(=O)NC8=O)c6)CC7)cc5)cc34)c2C)C[C@@H]1CC(C)C)C(=O)O
• InChI: InChI=1S/C80H110FN11O13/c1-6-7-8-9-10-11-15-18-21-38-91(71(95)22-19-16-13-12-14-17-20-23-72(96)97)65(77(100)101)29-31-69(93)82-50-73(98)105-68-52-90(51-59(68)45-54(2)3)78(102)86-63-48-60(81)47-61(55(63)4)74-62-49-64(85-75(62)84-53-83-74)57-26-24-56(25-27-57)32-39-88-41-34-80(35-42-88)36-43-89(44-37-80)76(99)58-28-30-67(104-5)66(46-58)92-40-33-70(94)87-79(92)103/h24-28,30,46-49,53-54,59,65,68H,6-23,29,31-45,50-52H2,1-5H3,(H,82,93)(H,86,102)(H,96,97)(H,100,101)(H,83,84,85)(H,87,94,103)/t59-,65-,68-/m0/s1
• InChIKey: GGXOUMSFDHWNEI-BTXMIRPPSA-N
• XLogP: 13.48
• TPSA: 306.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1452.82
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-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-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (CID 165116578) is 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-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-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-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-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid is CCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)[C@@H](CCC(=O)NCC(=O)O[C@H]1CN(C(=O)Nc2cc(F)cc(-c3ncnc4[nH]c(-c5ccc(CCN6CCC7(CC6)CCN(C(=O)c6ccc(OC)c(N8CCC(=O)NC8=O)c6)CC7)cc5)cc34)c2C)C[C@@H]1CC(C)C)C(=O)O.

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

The InChIKey is GGXOUMSFDHWNEI-BTXMIRPPSA-N. The full InChI is InChI=1S/C80H110FN11O13/c1-6-7-8-9-10-11-15-18-21-38-91(71(95)22-19-16-13-12-14-17-20-23-72(96)97)65(77(100)101)29-31-69(93)82-50-73(98)105-68-52-90(51-59(68)45-54(2)3)78(102)86-63-48-60(81)47-61(55(63)4)74-62-49-64(85-75(62)84-53-83-74)57-26-24-56(25-27-57)32-39-88-41-34-80(35-42-88)36-43-89(44-37-80)76(99)58-28-30-67(104-5)66(46-58)92-40-33-70(94)87-79(92)103/h24-28,30,46-49,53-54,59,65,68H,6-23,29,31-45,50-52H2,1-5H3,(H,82,93)(H,86,102)(H,96,97)(H,100,101)(H,83,84,85)(H,87,94,103)/t59-,65-,68-/m0/s1.

What are the key properties of 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-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-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid has a molecular weight of 1452.82 g/mol, XLogP of 13.48, 39 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[(1S)-1-carboxy-4-[[2-[(3R,4S)-1-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-3-yl]oxy-2-oxoethyl]amino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid is sourced from PubChem (CID 165116578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).