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

C36H42N4O6 — CID 148721420

IUPAC(4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide
SMILESCC(C)CNC(=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/C36H42N4O6/c1-21(2)15-39-35(41)33-31(43-19-45-33)29-13-27(17-37-29)25-9-5-23(6-10-25)24-7-11-26(12-8-24)28-14-30(38-18-28)32-34(46-20-44-32)36(42)40-16-22(3)4/h5-12,17-18,21-22,31-34H,13-16,19-20H2,1-4H3,(H,39,41)(H,40,42)/t31-,32-,33+,34+/m0/s1
InChIKeyNZDREOYUTOXQMO-PSWJWLENSA-N
MW626.75 g/mol
LogP4.75
Rot. Bonds11

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

(4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide (PubChem CID 148721420) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is (4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide.

Molecular Properties

Compound Name(4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide
PubChem CID148721420
Molecular FormulaC36H42N4O6
Molecular Weight626.75 g/mol
Exact Mass626.31
IUPAC Name(4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide
SMILESCC(C)CNC(=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/C36H42N4O6/c1-21(2)15-39-35(41)33-31(43-19-45-33)29-13-27(17-37-29)25-9-5-23(6-10-25)24-7-11-26(12-8-24)28-14-30(38-18-28)32-34(46-20-44-32)36(42)40-16-22(3)4/h5-12,17-18,21-22,31-34H,13-16,19-20H2,1-4H3,(H,39,41)(H,40,42)/t31-,32-,33+,34+/m0/s1
InChIKeyNZDREOYUTOXQMO-PSWJWLENSA-N
XLogP4.75
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.75
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide?
The IUPAC name of (4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide (CID 148721420) is (4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide.
What is the SMILES notation for (4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide?
The canonical SMILES for (4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide is CC(C)CNC(=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)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide?
The InChIKey is NZDREOYUTOXQMO-PSWJWLENSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-21(2)15-39-35(41)33-31(43-19-45-33)29-13-27(17-37-29)25-9-5-23(6-10-25)24-7-11-26(12-8-24)28-14-30(38-18-28)32-34(46-20-44-32)36(42)40-16-22(3)4/h5-12,17-18,21-22,31-34H,13-16,19-20H2,1-4H3,(H,39,41)(H,40,42)/t31-,32-,33+,34+/m0/s1.
What are the key properties of (4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide?
(4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide has a molecular weight of 626.75 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-N-(2-methylpropyl)-5-[4-[4-[4-[2-[(4S,5R)-5-(2-methylpropylcarbamoyl)-1,3-dioxolan-4-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1,3-dioxolane-4-carboxamide is sourced from PubChem (CID 148721420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).