N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide

C34H37N3O7 — CID 158525397

IUPACN-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide
SMILESCOc1ccc(OCCOCCO)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4c(c3)CC=C4)cc2)c1C
InChIInChI=1S/C34H37N3O7/c1-21-29(42-2)12-13-30(44-17-16-43-15-14-38)31(21)32(39)23-7-9-24(10-8-23)33(40)36-27-19-35-20-28(27)37-34(41)26-11-6-22-4-3-5-25(22)18-26/h3-4,6-13,18,27-28,35,38H,5,14-17,19-20H2,1-2H3,(H,36,40)(H,37,41)/t27-,28-/m1/s1
InChIKeyLTTQNDRBZRDOMN-VSGBNLITSA-N
MW599.68 g/mol
LogP2.69
Rot. Bonds13

About N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide

N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide (PubChem CID 158525397) has the molecular formula C34H37N3O7 and a molecular weight of 599.68 g/mol. Its IUPAC name is N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide
PubChem CID158525397
Molecular FormulaC34H37N3O7
Molecular Weight599.68 g/mol
Exact Mass599.26
IUPAC NameN-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide
SMILESCOc1ccc(OCCOCCO)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4c(c3)CC=C4)cc2)c1C
InChIInChI=1S/C34H37N3O7/c1-21-29(42-2)12-13-30(44-17-16-43-15-14-38)31(21)32(39)23-7-9-24(10-8-23)33(40)36-27-19-35-20-28(27)37-34(41)26-11-6-22-4-3-5-25(22)18-26/h3-4,6-13,18,27-28,35,38H,5,14-17,19-20H2,1-2H3,(H,36,40)(H,37,41)/t27-,28-/m1/s1
InChIKeyLTTQNDRBZRDOMN-VSGBNLITSA-N
XLogP2.69
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.68
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide?
The IUPAC name of N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide (CID 158525397) is N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide.
What is the SMILES notation for N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide?
The canonical SMILES for N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide is COc1ccc(OCCOCCO)c(C(=O)c2ccc(C(=O)N[C@@H]3CNC[C@H]3NC(=O)c3ccc4c(c3)CC=C4)cc2)c1C.
What is the InChIKey of N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide?
The InChIKey is LTTQNDRBZRDOMN-VSGBNLITSA-N. The full InChI is InChI=1S/C34H37N3O7/c1-21-29(42-2)12-13-30(44-17-16-43-15-14-38)31(21)32(39)23-7-9-24(10-8-23)33(40)36-27-19-35-20-28(27)37-34(41)26-11-6-22-4-3-5-25(22)18-26/h3-4,6-13,18,27-28,35,38H,5,14-17,19-20H2,1-2H3,(H,36,40)(H,37,41)/t27-,28-/m1/s1.
What are the key properties of N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide?
N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide has a molecular weight of 599.68 g/mol, XLogP of 2.69, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-[[4-[6-[2-(2-hydroxyethoxy)ethoxy]-3-methoxy-2-methylbenzoyl]benzoyl]amino]pyrrolidin-3-yl]-3H-indene-5-carboxamide is sourced from PubChem (CID 158525397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).