(3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

C33H41N5O6 — CID 68665561

IUPAC(3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCCOC(=O)CCNC(=O)N(C[C@@H]1CN(C(=O)O)CCN1C(=O)c1cc(C)n(-c2ccccc2)c1-c1ccccc1)C(C)C
InChIInChI=1S/C33H41N5O6/c1-5-44-29(39)16-17-34-32(41)37(23(2)3)22-27-21-35(33(42)43)18-19-36(27)31(40)28-20-24(4)38(26-14-10-7-11-15-26)30(28)25-12-8-6-9-13-25/h6-15,20,23,27H,5,16-19,21-22H2,1-4H3,(H,34,41)(H,42,43)/t27-/m0/s1
InChIKeyKITYPTNTUNFGMG-MHZLTWQESA-N
MW603.72 g/mol
LogP4.63
Rot. Bonds10

About (3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

(3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (PubChem CID 68665561) has the molecular formula C33H41N5O6 and a molecular weight of 603.72 g/mol. Its IUPAC name is (3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
PubChem CID68665561
Molecular FormulaC33H41N5O6
Molecular Weight603.72 g/mol
Exact Mass603.31
IUPAC Name(3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCCOC(=O)CCNC(=O)N(C[C@@H]1CN(C(=O)O)CCN1C(=O)c1cc(C)n(-c2ccccc2)c1-c1ccccc1)C(C)C
InChIInChI=1S/C33H41N5O6/c1-5-44-29(39)16-17-34-32(41)37(23(2)3)22-27-21-35(33(42)43)18-19-36(27)31(40)28-20-24(4)38(26-14-10-7-11-15-26)30(28)25-12-8-6-9-13-25/h6-15,20,23,27H,5,16-19,21-22H2,1-4H3,(H,34,41)(H,42,43)/t27-/m0/s1
InChIKeyKITYPTNTUNFGMG-MHZLTWQESA-N
XLogP4.63
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (CID 68665561) is (3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is CCOC(=O)CCNC(=O)N(C[C@@H]1CN(C(=O)O)CCN1C(=O)c1cc(C)n(-c2ccccc2)c1-c1ccccc1)C(C)C.
What is the InChIKey of (3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The InChIKey is KITYPTNTUNFGMG-MHZLTWQESA-N. The full InChI is InChI=1S/C33H41N5O6/c1-5-44-29(39)16-17-34-32(41)37(23(2)3)22-27-21-35(33(42)43)18-19-36(27)31(40)28-20-24(4)38(26-14-10-7-11-15-26)30(28)25-12-8-6-9-13-25/h6-15,20,23,27H,5,16-19,21-22H2,1-4H3,(H,34,41)(H,42,43)/t27-/m0/s1.
What are the key properties of (3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
(3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid has a molecular weight of 603.72 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(3-ethoxy-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68665561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).