(3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

C34H43N5O5 — CID 68664986

IUPAC(3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2CN2CCC(C(=O)NCCCCO)CC2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C34H43N5O5/c1-25-22-30(31(26-10-4-2-5-11-26)39(25)28-12-6-3-7-13-28)33(42)38-20-19-37(34(43)44)24-29(38)23-36-17-14-27(15-18-36)32(41)35-16-8-9-21-40/h2-7,10-13,22,27,29,40H,8-9,14-21,23-24H2,1H3,(H,35,41)(H,43,44)/t29-/m1/s1
InChIKeySWAPTUDZKURDNP-GDLZYMKVSA-N
MW601.75 g/mol
LogP3.86
Rot. Bonds10

About (3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid

(3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (PubChem CID 68664986) has the molecular formula C34H43N5O5 and a molecular weight of 601.75 g/mol. Its IUPAC name is (3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
PubChem CID68664986
Molecular FormulaC34H43N5O5
Molecular Weight601.75 g/mol
Exact Mass601.33
IUPAC Name(3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2CN2CCC(C(=O)NCCCCO)CC2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C34H43N5O5/c1-25-22-30(31(26-10-4-2-5-11-26)39(25)28-12-6-3-7-13-28)33(42)38-20-19-37(34(43)44)24-29(38)23-36-17-14-27(15-18-36)32(41)35-16-8-9-21-40/h2-7,10-13,22,27,29,40H,8-9,14-21,23-24H2,1H3,(H,35,41)(H,43,44)/t29-/m1/s1
InChIKeySWAPTUDZKURDNP-GDLZYMKVSA-N
XLogP3.86
TPSA118.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[(7-amino-2-methyl-3,7-dioxoheptan-2-yl)amino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 69267424
(3R)-3-[[(3-amino-3-oxopropyl)carbamoyl-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665328
(3R)-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)-3-[(E)-2-phenylethenyl]piperazine-1-carboxylic acid
CID 68664316
N-(3-amino-3-oxopropyl)-1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxamide
CID 59325185
(3S)-3-[(S)-hydroxy(phenyl)methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68663526
(3R)-3-[[(5-ethoxy-5-oxopentanoyl)-propan-2-ylamino]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid
CID 68665088
4-[1-(3-bromophenyl)-5-methyl-2-phenylpyrrole-3-carbonyl]-3-[(2-methoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 69266589
[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenyl] trifluoromethanesulfonate
CID 86641760
ethyl 1-[3-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]piperidine-4-carboxylate
CID 59324949
2-[4-[[4-benzyl-1-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazin-2-yl]methyl]phenoxy]acetic acid
CID 59324596
[(2R)-2,4-dibenzylpiperazin-1-yl]-[5-methyl-2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]pyrrol-3-yl]methanone
CID 59325096
1-[1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-N-(3-methylbutyl)piperidine-4-carboxamide
CID 47068222

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid (CID 68664986) is (3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is Cc1cc(C(=O)N2CCN(C(=O)O)C[C@H]2CN2CCC(C(=O)NCCCCO)CC2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of (3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
The InChIKey is SWAPTUDZKURDNP-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H43N5O5/c1-25-22-30(31(26-10-4-2-5-11-26)39(25)28-12-6-3-7-13-28)33(42)38-20-19-37(34(43)44)24-29(38)23-36-17-14-27(15-18-36)32(41)35-16-8-9-21-40/h2-7,10-13,22,27,29,40H,8-9,14-21,23-24H2,1H3,(H,35,41)(H,43,44)/t29-/m1/s1.
What are the key properties of (3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid?
(3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid has a molecular weight of 601.75 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(4-hydroxybutylcarbamoyl)piperidin-1-yl]methyl]-4-(5-methyl-1,2-diphenylpyrrole-3-carbonyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68664986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).