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

C37H43N3O6 — CID 158409232

IUPAC(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide
SMILESCC(C)CCC(=O)[C@@H]1OCO[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5OCO[C@H]5C(=O)NCC(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C37H43N3O6/c1-22(2)5-14-32(41)35-33(43-20-45-35)30-15-28(18-38-30)26-10-6-24(7-11-26)25-8-12-27(13-9-25)29-16-31(39-19-29)34-36(46-21-44-34)37(42)40-17-23(3)4/h6-13,18-19,22-23,33-36H,5,14-17,20-21H2,1-4H3,(H,40,42)/t33-,34-,35-,36+/m0/s1
InChIKeyODQIKGSJJKGWOL-SKXFTCKDSA-N
MW625.77 g/mol
LogP5.99
Rot. Bonds12

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

(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide (PubChem CID 158409232) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide.

Molecular Properties

Compound Name(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide
PubChem CID158409232
Molecular FormulaC37H43N3O6
Molecular Weight625.77 g/mol
Exact Mass625.32
IUPAC Name(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide
SMILESCC(C)CCC(=O)[C@@H]1OCO[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5OCO[C@H]5C(=O)NCC(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C37H43N3O6/c1-22(2)5-14-32(41)35-33(43-20-45-35)30-15-28(18-38-30)26-10-6-24(7-11-26)25-8-12-27(13-9-25)29-16-31(39-19-29)34-36(46-21-44-34)37(42)40-17-23(3)4/h6-13,18-19,22-23,33-36H,5,14-17,20-21H2,1-4H3,(H,40,42)/t33-,34-,35-,36+/m0/s1
InChIKeyODQIKGSJJKGWOL-SKXFTCKDSA-N
XLogP5.99
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-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)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide?
The IUPAC name of (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide (CID 158409232) is (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide.
What is the SMILES notation for (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide?
The canonical SMILES for (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide is CC(C)CCC(=O)[C@@H]1OCO[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5OCO[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)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide?
The InChIKey is ODQIKGSJJKGWOL-SKXFTCKDSA-N. The full InChI is InChI=1S/C37H43N3O6/c1-22(2)5-14-32(41)35-33(43-20-45-35)30-15-28(18-38-30)26-10-6-24(7-11-26)25-8-12-27(13-9-25)29-16-31(39-19-29)34-36(46-21-44-34)37(42)40-17-23(3)4/h6-13,18-19,22-23,33-36H,5,14-17,20-21H2,1-4H3,(H,40,42)/t33-,34-,35-,36+/m0/s1.
What are the key properties of (4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide?
(4R,5S)-5-[4-[4-[4-[2-[(4S,5R)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide has a molecular weight of 625.77 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 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)-5-(4-methylpentanoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 158409232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).