(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide

C40H50N4O6 — CID 159988129

IUPAC(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1OC(C)(C)O[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5OC(C)(C)O[C@H]5C(=O)NCC(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C40H50N4O6/c1-23(2)19-43-37(45)35-33(47-39(5,6)49-35)31-17-29(21-41-31)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-18-32(42-22-30)34-36(50-40(7,8)48-34)38(46)44-20-24(3)4/h9-16,21-24,33-36H,17-20H2,1-8H3,(H,43,45)(H,44,46)/t33-,34-,35+,36+/m0/s1
InChIKeyOGPDUBCXRQXJGW-CLLHQPRTSA-N
MW682.86 g/mol
LogP6.31
Rot. Bonds11

About (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide

(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide (PubChem CID 159988129) has the molecular formula C40H50N4O6 and a molecular weight of 682.86 g/mol. Its IUPAC name is (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide.

Molecular Properties

Compound Name(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide
PubChem CID159988129
Molecular FormulaC40H50N4O6
Molecular Weight682.86 g/mol
Exact Mass682.37
IUPAC Name(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1OC(C)(C)O[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5OC(C)(C)O[C@H]5C(=O)NCC(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C40H50N4O6/c1-23(2)19-43-37(45)35-33(47-39(5,6)49-35)31-17-29(21-41-31)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-18-32(42-22-30)34-36(50-40(7,8)48-34)38(46)44-20-24(3)4/h9-16,21-24,33-36H,17-20H2,1-8H3,(H,43,45)(H,44,46)/t33-,34-,35+,36+/m0/s1
InChIKeyOGPDUBCXRQXJGW-CLLHQPRTSA-N
XLogP6.31
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.86
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide?
The IUPAC name of (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide (CID 159988129) is (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide.
What is the SMILES notation for (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide?
The canonical SMILES for (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide is CC(C)CNC(=O)[C@@H]1OC(C)(C)O[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5OC(C)(C)O[C@H]5C(=O)NCC(C)C)C4)cc3)cc2)C1.
What is the InChIKey of (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide?
The InChIKey is OGPDUBCXRQXJGW-CLLHQPRTSA-N. The full InChI is InChI=1S/C40H50N4O6/c1-23(2)19-43-37(45)35-33(47-39(5,6)49-35)31-17-29(21-41-31)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-18-32(42-22-30)34-36(50-40(7,8)48-34)38(46)44-20-24(3)4/h9-16,21-24,33-36H,17-20H2,1-8H3,(H,43,45)(H,44,46)/t33-,34-,35+,36+/m0/s1.
What are the key properties of (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide?
(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide has a molecular weight of 682.86 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-2,2-dimethyl-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2,2-dimethyl-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 159988129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).