(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide

C62H84F2N12O9 — CID 170342785

IUPAC(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCO[C@H](C(=O)NCCOCCNC(=O)[C@@H]3CN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)CCO3)C2)CN1
InChIInChI=1S/C62H84F2N12O9/c1-39-29-73(35-53(77)75-37-61(3,4)55-49(75)25-43(57(79)69-55)23-41-7-11-45(63)12-8-41)47(27-67-39)31-71-17-21-84-51(33-71)59(81)65-15-19-83-20-16-66-60(82)52-34-72(18-22-85-52)32-48-28-68-40(2)30-74(48)36-54(78)76-38-62(5,6)56-50(76)26-44(58(80)70-56)24-42-9-13-46(64)14-10-42/h7-14,25-26,39-40,47-48,51-52,67-68H,15-24,27-38H2,1-6H3,(H,65,81)(H,66,82)(H,69,79)(H,70,80)/t39-,40-,47-,48-,51+,52+/m1/s1
InChIKeyQWCUCJIXTTZCRW-PAEITVHVSA-N
MW1179.42 g/mol
LogP1.45
Rot. Bonds20

About (2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide

(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide (PubChem CID 170342785) has the molecular formula C62H84F2N12O9 and a molecular weight of 1179.42 g/mol. Its IUPAC name is (2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide
PubChem CID170342785
Molecular FormulaC62H84F2N12O9
Molecular Weight1179.42 g/mol
Exact Mass1178.65
IUPAC Name(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCO[C@H](C(=O)NCCOCCNC(=O)[C@@H]3CN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)CCO3)C2)CN1
InChIInChI=1S/C62H84F2N12O9/c1-39-29-73(35-53(77)75-37-61(3,4)55-49(75)25-43(57(79)69-55)23-41-7-11-45(63)12-8-41)47(27-67-39)31-71-17-21-84-51(33-71)59(81)65-15-19-83-20-16-66-60(82)52-34-72(18-22-85-52)32-48-28-68-40(2)30-74(48)36-54(78)76-38-62(5,6)56-50(76)26-44(58(80)70-56)24-42-9-13-46(64)14-10-42/h7-14,25-26,39-40,47-48,51-52,67-68H,15-24,27-38H2,1-6H3,(H,65,81)(H,66,82)(H,69,79)(H,70,80)/t39-,40-,47-,48-,51+,52+/m1/s1
InChIKeyQWCUCJIXTTZCRW-PAEITVHVSA-N
XLogP1.45
TPSA229.25 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.42
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide (CID 170342785) is (2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCO[C@H](C(=O)NCCOCCNC(=O)[C@@H]3CN(C[C@H]4CN[C@H](C)CN4CC(=O)N4CC(C)(C)c5[nH]c(=O)c(Cc6ccc(F)cc6)cc54)CCO3)C2)CN1.
What is the InChIKey of (2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide?
The InChIKey is QWCUCJIXTTZCRW-PAEITVHVSA-N. The full InChI is InChI=1S/C62H84F2N12O9/c1-39-29-73(35-53(77)75-37-61(3,4)55-49(75)25-43(57(79)69-55)23-41-7-11-45(63)12-8-41)47(27-67-39)31-71-17-21-84-51(33-71)59(81)65-15-19-83-20-16-66-60(82)52-34-72(18-22-85-52)32-48-28-68-40(2)30-74(48)36-54(78)76-38-62(5,6)56-50(76)26-44(58(80)70-56)24-42-9-13-46(64)14-10-42/h7-14,25-26,39-40,47-48,51-52,67-68H,15-24,27-38H2,1-6H3,(H,65,81)(H,66,82)(H,69,79)(H,70,80)/t39-,40-,47-,48-,51+,52+/m1/s1.
What are the key properties of (2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide?
(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide has a molecular weight of 1179.42 g/mol, XLogP of 1.45, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[2-[2-[[(2S)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]ethoxy]ethyl]morpholine-2-carboxamide is sourced from PubChem (CID 170342785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).