(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide

C26H32BrN3O3 — CID 67619661

IUPAC(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H32BrN3O3/c1-3-18(2)24(28)26(33)30(16-19-8-5-4-6-9-19)25(32)22-10-7-15-29(22)17-23(31)20-11-13-21(27)14-12-20/h4-6,8-9,11-14,18,22,24H,3,7,10,15-17,28H2,1-2H3/t18-,22-,24-/m0/s1
InChIKeyIKUQUWCOLLWPNN-OEOAZWSVSA-N
MW514.46 g/mol
LogP4.03
Rot. Bonds9

About (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 67619661) has the molecular formula C26H32BrN3O3 and a molecular weight of 514.46 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
PubChem CID67619661
Molecular FormulaC26H32BrN3O3
Molecular Weight514.46 g/mol
Exact Mass513.16
IUPAC Name(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H32BrN3O3/c1-3-18(2)24(28)26(33)30(16-19-8-5-4-6-9-19)25(32)22-10-7-15-29(22)17-23(31)20-11-13-21(27)14-12-20/h4-6,8-9,11-14,18,22,24H,3,7,10,15-17,28H2,1-2H3/t18-,22-,24-/m0/s1
InChIKeyIKUQUWCOLLWPNN-OEOAZWSVSA-N
XLogP4.03
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide (CID 67619661) is (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@H](N)C(=O)N(Cc1ccccc1)C(=O)[C@@H]1CCCN1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
The InChIKey is IKUQUWCOLLWPNN-OEOAZWSVSA-N. The full InChI is InChI=1S/C26H32BrN3O3/c1-3-18(2)24(28)26(33)30(16-19-8-5-4-6-9-19)25(32)22-10-7-15-29(22)17-23(31)20-11-13-21(27)14-12-20/h4-6,8-9,11-14,18,22,24H,3,7,10,15-17,28H2,1-2H3/t18-,22-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 514.46 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S)-2-amino-3-methylpentanoyl]-N-benzyl-1-[2-(4-bromophenyl)-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67619661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).