(2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C44H46N6O5 — CID 58533021

IUPAC(2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCN(C)Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)c(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)o1
InChIInChI=1S/C44H46N6O5/c1-48(2)29-38-47-41(32-17-21-34(22-18-32)45-43(53)36-15-9-25-49(36)39(51)27-30-11-5-3-6-12-30)42(55-38)33-19-23-35(24-20-33)46-44(54)37-16-10-26-50(37)40(52)28-31-13-7-4-8-14-31/h3-8,11-14,17-24,36-37H,9-10,15-16,25-29H2,1-2H3,(H,45,53)(H,46,54)/t36-,37-/m0/s1
InChIKeyGPHGZMZAQBDPMH-BCRBLDSWSA-N
MW738.89 g/mol
LogP6.41
Rot. Bonds12

About (2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 58533021) has the molecular formula C44H46N6O5 and a molecular weight of 738.89 g/mol. Its IUPAC name is (2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID58533021
Molecular FormulaC44H46N6O5
Molecular Weight738.89 g/mol
Exact Mass738.35
IUPAC Name(2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCN(C)Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)c(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)o1
InChIInChI=1S/C44H46N6O5/c1-48(2)29-38-47-41(32-17-21-34(22-18-32)45-43(53)36-15-9-25-49(36)39(51)27-30-11-5-3-6-12-30)42(55-38)33-19-23-35(24-20-33)46-44(54)37-16-10-26-50(37)40(52)28-31-13-7-4-8-14-31/h3-8,11-14,17-24,36-37H,9-10,15-16,25-29H2,1-2H3,(H,45,53)(H,46,54)/t36-,37-/m0/s1
InChIKeyGPHGZMZAQBDPMH-BCRBLDSWSA-N
XLogP6.41
TPSA128.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[4-[2-(dimethylamino)ethyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 136523262
(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]thiophen-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58533068
(2S)-1-acetyl-N-[4-[2-methyl-4-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53302629
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833562
(2S)-N-[4-[6-[2-oxo-2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]ethyl]naphthalen-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58315973
(2S)-N-[4-[(E)-2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 58768832
(2S)-N-[4-[2-(4-benzamidophenyl)ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 91593146
(2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 129159143
N-phenyl-1-[2-[(2-phenylacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 119032269
(2S)-N-[4-[2-[4-[2-[acetyl(formyl)amino]pyrrolidin-1-yl]phenyl]-1,3-oxazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 174663788
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717847

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 58533021) is (2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is CN(C)Cc1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)c(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)o1.
What is the InChIKey of (2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is GPHGZMZAQBDPMH-BCRBLDSWSA-N. The full InChI is InChI=1S/C44H46N6O5/c1-48(2)29-38-47-41(32-17-21-34(22-18-32)45-43(53)36-15-9-25-49(36)39(51)27-30-11-5-3-6-12-30)42(55-38)33-19-23-35(24-20-33)46-44(54)37-16-10-26-50(37)40(52)28-31-13-7-4-8-14-31/h3-8,11-14,17-24,36-37H,9-10,15-16,25-29H2,1-2H3,(H,45,53)(H,46,54)/t36-,37-/m0/s1.
What are the key properties of (2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 738.89 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-[(dimethylamino)methyl]-5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-4-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58533021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).