N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide

C29H27N5O6 — CID 58041841

IUPACN-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C29H27N5O6/c1-40-21-9-4-18-15-33(26(37)22(18)14-21)16-29(27(38)31-28(39)32-29)13-12-17-2-7-20(8-3-17)34-23(10-11-24(34)35)25(36)30-19-5-6-19/h2-4,7-9,14,19,23H,5-6,10-11,15-16H2,1H3,(H,30,36)(H2,31,32,38,39)/t23?,29-/m1/s1
InChIKeyYXXWEEAKJZRXJL-GJQLDDCUSA-N
MW541.56 g/mol
LogP1.05
Rot. Bonds6

About N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide

N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 58041841) has the molecular formula C29H27N5O6 and a molecular weight of 541.56 g/mol. Its IUPAC name is N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID58041841
Molecular FormulaC29H27N5O6
Molecular Weight541.56 g/mol
Exact Mass541.20
IUPAC NameN-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C29H27N5O6/c1-40-21-9-4-18-15-33(26(37)22(18)14-21)16-29(27(38)31-28(39)32-29)13-12-17-2-7-20(8-3-17)34-23(10-11-24(34)35)25(36)30-19-5-6-19/h2-4,7-9,14,19,23H,5-6,10-11,15-16H2,1H3,(H,30,36)(H2,31,32,38,39)/t23?,29-/m1/s1
InChIKeyYXXWEEAKJZRXJL-GJQLDDCUSA-N
XLogP1.05
TPSA137.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide (CID 58041841) is N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4C(=O)CCC4C(=O)NC4CC4)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is YXXWEEAKJZRXJL-GJQLDDCUSA-N. The full InChI is InChI=1S/C29H27N5O6/c1-40-21-9-4-18-15-33(26(37)22(18)14-21)16-29(27(38)31-28(39)32-29)13-12-17-2-7-20(8-3-17)34-23(10-11-24(34)35)25(36)30-19-5-6-19/h2-4,7-9,14,19,23H,5-6,10-11,15-16H2,1H3,(H,30,36)(H2,31,32,38,39)/t23?,29-/m1/s1.
What are the key properties of N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide?
N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 58041841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).