(2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide

C28H28N6O3 — CID 71042592

IUPAC(2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28N6O3/c29-20-15-24(26(35)32-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19)34(16-20)28(37)31-22-17-33(27(30)36)23-14-8-7-13-21(22)23/h1-14,17,20,24-25H,15-16,29H2,(H2,30,36)(H,31,37)(H,32,35)/t20-,24-/m0/s1
InChIKeyZRLMGYSHFHDPGV-RDPSFJRHSA-N
MW496.57 g/mol
LogP3.41
Rot. Bonds5

About (2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide

(2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 71042592) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide
PubChem CID71042592
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name(2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28N6O3/c29-20-15-24(26(35)32-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19)34(16-20)28(37)31-22-17-33(27(30)36)23-14-8-7-13-21(22)23/h1-14,17,20,24-25H,15-16,29H2,(H2,30,36)(H,31,37)(H,32,35)/t20-,24-/m0/s1
InChIKeyZRLMGYSHFHDPGV-RDPSFJRHSA-N
XLogP3.41
TPSA135.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide (CID 71042592) is (2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide is NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of (2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is ZRLMGYSHFHDPGV-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H28N6O3/c29-20-15-24(26(35)32-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19)34(16-20)28(37)31-22-17-33(27(30)36)23-14-8-7-13-21(22)23/h1-14,17,20,24-25H,15-16,29H2,(H2,30,36)(H,31,37)(H,32,35)/t20-,24-/m0/s1.
What are the key properties of (2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide?
(2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 496.57 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-2-N-benzhydryl-1-N-(1-carbamoylindol-3-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 71042592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).