11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid

C91H131FN12O18 — CID 165116505

About 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid

11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (PubChem CID 165116505) has the molecular formula C91H131FN12O18 and a molecular weight of 1700.11 g/mol. Its IUPAC name is 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid.

Molecular Properties

• Compound Name: 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
• PubChem CID: 165116505
• Molecular Formula: C91H131FN12O18
• Molecular Weight: 1700.11 g/mol
• Exact Mass: 1698.97
• IUPAC Name: 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid
• SMILES: CCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)C(CCC(=O)NCCOCCOCCOCCOCCC(=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/C91H131FN12O18/c1-6-7-8-9-10-11-15-18-21-40-103(82(108)22-19-16-13-12-14-17-20-23-83(109)110)75(88(113)114)29-31-79(105)93-39-48-119-50-52-121-54-53-120-51-49-118-47-34-80(106)94-60-84(111)122-78-62-102(61-69(78)55-64(2)3)89(115)98-73-58-70(92)57-71(65(73)4)85-72-59-74(97-86(72)96-63-95-85)67-26-24-66(25-27-67)32-41-100-43-35-91(36-44-100)37-45-101(46-38-91)87(112)68-28-30-77(117-5)76(56-68)104-42-33-81(107)99-90(104)116/h24-28,30,56-59,63-64,69,75,78H,6-23,29,31-55,60-62H2,1-5H3,(H,93,105)(H,94,106)(H,98,115)(H,109,110)(H,113,114)(H,95,96,97)(H,99,107,116)/t69-,75?,78-/m0/s1
• InChIKey: DTPLWJGPZGVITO-GCACSAFVSA-N
• XLogP: 13.05
• TPSA: 372.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 54
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1700.11
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The IUPAC name of 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid (CID 165116505) is 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid.

What is the SMILES notation for 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The canonical SMILES for 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid is CCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)C(CCC(=O)NCCOCCOCCOCCOCCC(=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-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

The InChIKey is DTPLWJGPZGVITO-GCACSAFVSA-N. The full InChI is InChI=1S/C91H131FN12O18/c1-6-7-8-9-10-11-15-18-21-40-103(82(108)22-19-16-13-12-14-17-20-23-83(109)110)75(88(113)114)29-31-79(105)93-39-48-119-50-52-121-54-53-120-51-49-118-47-34-80(106)94-60-84(111)122-78-62-102(61-69(78)55-64(2)3)89(115)98-73-58-70(92)57-71(65(73)4)85-72-59-74(97-86(72)96-63-95-85)67-26-24-66(25-27-67)32-41-100-43-35-91(36-44-100)37-45-101(46-38-91)87(112)68-28-30-77(117-5)76(56-68)104-42-33-81(107)99-90(104)116/h24-28,30,56-59,63-64,69,75,78H,6-23,29,31-55,60-62H2,1-5H3,(H,93,105)(H,94,106)(H,98,115)(H,109,110)(H,113,114)(H,95,96,97)(H,99,107,116)/t69-,75?,78-/m0/s1.

What are the key properties of 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid?

11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid has a molecular weight of 1700.11 g/mol, XLogP of 13.05, 54 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[1-carboxy-4-[2-[2-[2-[2-[3-[[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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]-undecylamino]-11-oxoundecanoic acid is sourced from PubChem (CID 165116505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).